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Papers by roohalah yosefi
Journal of Advanced Pharmacy Research, Apr 22, 2024
Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabda... more Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabdariffa L.) in managing diabetes mellitus. The previous study shown the impact of Roselle Extracts on blood glucose levels and insulin sensitivity in diabetic, as well as the identification of compounds found in Roselle Calyces as potential Phosphoenolpyruvate carboxykinase (PEPCK) inhibitors for treating type 2 diabetes mellitus. Methods: In first we search about the effects of Roselle Extracts on blood glucose levels, insulin sensitivity, pancreatic alpha-amylase and intestinal alpha-glucosidase enzymes inhibition, pancreatic lipase activity, and gene expression related to gluconeogenesis, glycolysis, and lipogenesis in debate. Then we analyzes the physicochemical properties and pharmacokinetics of potential PEPCK inhibitors present in Roselle Calyces using the SwissADME web tool. Results: Metformin has high solubility in aqueous liquids and is easily absorbed during digestion. It does not inhibit most cytochrome P450 liver enzymes and cannot cross the blood-brain barrier, making it pharmacokinetically acceptable. Hibiscetin, Gossypetin, and Flavylium are also soluble in aqueous liquids, but their weak digestive absorption limits their effects on blood. However, their effect on secretory enzymes in the digestive tract is well known. On the other hand, 3,4-dihydroxybenzoic acid has higher digestive absorption and greater availability in the blood, making it a potential antidiabetic compound. Beta-Sitosterol has the highest skin absorption among the studied compounds, while Flavylium compounds show poor skin permeability. Both Metformin and Beta-Sitosterol do not inhibit cytochrome P450 liver enzymes, which is beneficial for their pharmacological profiles. These findings offer valuable insights into the potential uses and limitations of these compounds in various therapeutic applications. Conclusions: The previous findings suggest that Roselle Extracts and its identified compounds could play a significant role in managing diabetes mellitus. The Physicochemical Properties and pharmacokinetic properties of these compounds can guide the development of new drugs and formulations, ultimately improving patient outcomes and overall healthcare.
![Research paper thumbnail of Binding of curcumin near the GBT440 binding site at the alpha cleft in the sickle cell hemoglobin model [Pdb ID: 1NEJ]](https://attachments.academia-assets.com/120516921/thumbnails/1.jpg)
](Journal of Advanced Biomedical and Pharmaceutical Sciences, Mar 14, 2024
Advanced Pharmacy Research, Sep 30, 2023
Advanced Pharmacy Research, Oct 27, 2023
Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabda... more Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabdariffa L.) in managing diabetes mellitus. The previous study shown the impact of Roselle Extracts on blood glucose levels and insulin sensitivity in diabetic, as well as the identification of compounds found in Roselle Calyces as potential Phosphoenolpyruvate carboxykinase (PEPCK) inhibitors for treating type 2 diabetes mellitus. Methods: In first we search about the effects of Roselle Extracts on blood glucose levels, insulin sensitivity, pancreatic alpha-amylase and intestinal alpha-glucosidase enzymes inhibition, pancreatic lipase activity, and gene expression related to gluconeogenesis, glycolysis, and lipogenesis in debate. Then we analyzes the physicochemical properties and pharmacokinetics of potential PEPCK inhibitors present in Roselle Calyces using the SwissADME web tool. Results: Metformin has high solubility in aqueous liquids and is easily absorbed during digestion. It does not inhibit most cytochrome P450 liver enzymes and cannot cross the blood-brain barrier, making it pharmacokinetically acceptable. Hibiscetin, Gossypetin, and Flavylium are also soluble in aqueous liquids, but their weak digestive absorption limits their effects on blood. However, their effect on secretory enzymes in the digestive tract is well known. On the other hand, 3,4-dihydroxybenzoic acid has higher digestive absorption and greater availability in the blood, making it a potential antidiabetic compound. Beta-Sitosterol has the highest skin absorption among the studied compounds, while Flavylium compounds show poor skin permeability. Both Metformin and Beta-Sitosterol do not inhibit cytochrome P450 liver enzymes, which is beneficial for their pharmacological profiles. These findings offer valuable insights into the potential uses and limitations of these compounds in various therapeutic applications. Conclusions: The previous findings suggest that Roselle Extracts and its identified compounds could play a significant role in managing diabetes mellitus. The Physicochemical Properties and pharmacokinetic properties of these compounds can guide the development of new drugs and formulations, ultimately improving patient outcomes and overall healthcare.
[
Introduction: In sickle cell anemia, deoxygenated HbS molecules polymerize into long fibers in de... more Introduction: In sickle cell anemia, deoxygenated HbS molecules polymerize into long fibers in deep tissues during hypoxia, leading to erythrocyte sickling and capillary and vessel blockage. We are searching for new ligands, such as gbt440, that can inhibit HbS polymerization. Methods and Materials: We obtained the molecular model of hemoglobin [PDB ID: 1NEJ] from the Protein Data Bank and the molecular models of GBT440 and curcumin from the PubChem database. The physicochemical properties were investigated using SwissADME software, followed by docking to identify protein-ligand binding sites and determine their affinity. Finally, molecular dynamics simulations were conducted to assess the stability of the protein-ligand complex in the alpha-cleft of the hemoglobin tetramer model [PDB ID: 1NEJ]. Results and Discussion: The docking results revealed that curcumin exhibited a higher binding affinity than GBT440 to the nearby binding site of gbt440 in the alpha-cleft of the hemoglobin model. The hydrogen bonding and electrostatic interactions of the 1NEJ-GBT440 complex differed from those of the 1NEJ-curcumin complex. The results of the molecular dynamics simulation showed no significant difference in the flexibility of hemoglobin among the different ligand-hemoglobin complexes. Conclusion: The binding of curcumin to hemoglobin in the alpha cleft may inhibit the transition of hemoglobin to the tense state and stabilize the hemoglobin tetramer model [PDB ID: 1NEJ] in the R2 state. However, further investigation in the laboratory is necessary to confirm this.
Background and Objectives: Almost all known aspartic proteases are inhibited by pepstatin (A). On... more Background and Objectives: Almost all known aspartic proteases are inhibited by pepstatin (A). One of the aspartic proteases enzymes, β-secretase, is a well-known enzyme in the process of Alzheimer's disease, and it plays a role in the progression of Alzheimer's disease by cleaving the amyloid precursor protein and forming the amyloid-β (Aβ) peptide. In the present study, we attempt to use pepstatin (A) and compounds with a similar structure as inhibitory ligand for βsecretase enzyme model [PDB ID: 6EQM]. Materials and Methods: We prepared the molecular model of pepstatin (A) and compounds with a similar structure, then calculated their physicochemical and pharmacological properties, and then performed molecular docking between the molecular model of human BACE-1 enzyme [PDB ID: 6EQM] with pepstatin (A) inhibitor and compounds with a similar structure. We perform molecular dynamics analysis to evaluate the deformation and fluctuation of the enzyme model with or without ligands during molecular dynamic simulation. Results: In this study, cyclic peptides and pseudo-peptides often have higher binding affinity for the active site of the enzyme in the molecular model of beta-secretase [PDB ID: 6EQM], but they have higher molecular weight than the rest of the compounds (400
In summary, this study investigated the relationship between climate, COVID-19 transmission and m... more In summary, this study investigated the relationship between climate, COVID-19 transmission and mortality rates. The results showed that countries with colder climates have higher infection and mortality rates. This could be due to factors such as increased time spent indoors during the winter and less outdoor activity in cold conditions. On the other hand, warmer temperatures and higher humidity were associated with lower transmission rates of COVID-19. In contrast, colder temperatures and lower humidity may favor the spread of the virus. In addition, air pollution was found to worsen COVID-19 transmission and mortality rates, possibly due to its effects on respiratory health and immune function. These findings highlight the complicated relationship between climate, air pollution, COVID-19 transmission, and mortality rates. We also point out that various factors must be taken into account to understand the COVID-19 dynamics in different climatic and environmental conditions.
Fennel, a versatile plant, contains essential oil components such as trans-anethole, estragole, f... more Fennel, a versatile plant, contains essential oil components such as trans-anethole, estragole, fenchone, and 1-octen-3-ol. The oil demonstrates antibacterial properties, combating bacterial infections and showing potential against drug-resistant microbes. Fennel's antimicrobial properties, along with its compounds Dillapional and Scopoletin, can contribute to developing innovative solutions for public health and addressing treatment for drug-resistant pathogens. We used online databases and software like PubChem and SwissADME to analyze the chemical composition of fennel and its bioactive compounds, such as trans-anethole, Dillapional, and Scopoletin. Dillapional and Scopoletin are low molecular weight compounds that can be easily absorbed during digestion and effectively cross the blood-brain barrier. They possess beneficial properties for treating meningitis. Both compounds demonstrate hydrophobicity and inhibitory effects on CYP1A2, a crucial detoxification enzyme. However, they are poorly absorbed through the skin. Their physicochemical and pharmaceutical properties, including solubility and blood-brain barrier permeability, make them worthy of further consideration for specific applications. Given the growing concern of antibiotic resistance, exploring natural sources like fennel and its bioactive components could lead to the development of novel and effective treatments against bacterial infections.
Background and Objectives: A number of BACE1 inhibitors have been tested in clinical trials but h... more Background and Objectives: A number of BACE1 inhibitors have been tested in clinical trials but have been discontinued due to lack of efficacy or unacceptable side effects. In this study, we investigate the physicochemical properties of some of these ligands and their binding affinity for the molecular model of the BACE1 enzyme [PDB ID: 6EQM]. Materials and Methods: The molecular model of the human BACE-1 enzyme [PDB ID: 6EQM] and the ligands studied were obtained from www.rcsb.org and the PubChem database. The physicochemical properties, the possibility of gastrointestinal absorption and blood-brain barrier crossing of the studied compounds were taken from the Swiss Adam database. After preparing the enzyme model and its ligands by molegro visual docker software (v5), we performed the molecular docking process for all studied ligands. Results: According to the results of Swiss Adam software, of the compounds studied, only AZD-3293 can cross the blood-brain barrier. This compound also has a high affinity for the active site of the enzyme. PF-06751979 had the highest affinity based on the docking score for the active site of the enzyme, but it also has low gastrointestinal absorption and cannot cross the blood-brain barrier. Discussion: Many clinical trials in which betasecretase-1 inhibitors were administered resulted in successful inhibition of beta-secretase activity and a reduction in betaamyloid production and beta-amyloid concentration in serum and cerebrospinal fluid. However, most of these trials were discontinued in the long term due to the ineffectiveness of this treatment method and did not improve disease symptoms in Alzheimer's patients. Conclusion: A BACE1 inhibitor that cannot cross the blood-brain barrier cannot affect neurons. For agents that can cross the blood-brain barrier, such as AZD-3293, the results of previous studies have shown no improvement in memory loss and other cognitive disorders associated with Alzheimer's disease, and the agent has very severe side effects.
Objectives: The nucleic acid-binding cleft in HIV-1 reverse transcriptase (HIV-1 RT) is essential... more Objectives: The nucleic acid-binding cleft in HIV-1 reverse transcriptase (HIV-1 RT) is essential because of its interactions with the polymerase and RNase H active sites. Studying its binding sites for nucleoside reverse transcriptase inhibitors (NRTIs) is crucial for understanding how to effectively select drug compounds, properly administer drugs, and prevent drug resistance. Materials and Methods: We conducted docking studies using Molegro Visual Docker, and then we used SwissADME software to analyze the physicochemical properties and pharmacokinetics of the compounds. Results: The molecular docking results of the studied compounds with the HIV-1 reverse transcriptase model (6ASW) showed that zalcitabine has the highest ligand efficiency for the enzyme model. The binding sites of the studied compounds were investigated, revealing that all the compounds bind to sequences containing amino acids 34,
HIV-1 reverse transcriptase (RT) is a crucial enzyme in HIV replication and AIDS progression. It ... more HIV-1 reverse transcriptase (RT) is a crucial enzyme in HIV replication and AIDS progression. It consists of p66 and p51 subunits and converts viral RNA into double-stranded DNA for integration into the host cell's genome. Managing HIV/AIDS depends on inhibiting HIV-1 RT, achieved through nucleoside reverse transcriptase inhibitors (NRTIs) and non-nucleoside reverse transcriptase inhibitors (NNRTIs). Understanding RT's structure, catalysis, inhibition, and resistance has been vital for disease management. To study the binding sites and interactions of reverse transcriptase inhibitors (RTIs) with HIV-1 RT, we utilized Molegro Virtual Docker for model preparation and docking. We also employed the SwissADME web tool for predicting physicochemical properties and pharmacokinetics of compounds of interest. We investigated the binding site and affinity of antiretroviral drugs, including delavirdine, tenofovir alafenamide, and atavirdine, with the HIV-1 RT enzyme. Additionally, we evaluated factors such as gastrointestinal absorption, blood-brain barrier penetration, Pgp substrate status, and skin permeability to assess the efficacy of these drugs in treating HIV/AIDS. The findings of this study may help us understand the interactions and potential applications of these compounds with other drugs, ultimately improving antiretroviral therapy for managing HIV-1 infection. Understanding the binding affinity, sites, and pharmacological properties of reverse transcriptase inhibitor compounds is crucial for developing effective antiretroviral therapies against HIV/AIDS.
Introduction: The brain is a complex system that consumes a significant amount of energy and oxyg... more Introduction: The brain is a complex system that consumes a significant amount of energy and oxygen, and its chemical reactions are responsible for actions and behaviors. The nervous system consists of billions of specialized cells that transmit messages through electrical impulses. The stimulation of nerve cells can lead to various symptoms such as increased heart rate, restlessness, and muscle contraction. Materials and Methods: This systematic review aims to comprehensively examine central and peripheral nervous system stimulants, including their functional mechanisms. Results: The text is a summary of the effects of Central Nervous System (CNS) stimulants, which increase dopamine, norepinephrine, and serotonin levels in the brain. The commonly abused stimulants include cocaine, amphetamine, and methamphetamine. Their abuse can lead to symptoms such as restlessness, anxiety, and hyperactivity, while overdose can cause aggressive behavior, cardiac problems, and even death. Discussion and Conclusion: Stimulant compounds can temporarily increase alertness, mood, and physical capacity, and reduce fatigue. They can be classified into three categories: psychomotor stimulants, analeptics, and anorexic drugs. Psychomotor stimulants, such as methylxanthines, amphetamines, methylphenidate, and pemoline, primarily activate brain functions and mental/physical activity.
Studying the correlation between rainfall and birth rates is crucial for economic and social plan... more Studying the correlation between rainfall and birth rates is crucial for economic and social planning. Research indicates that higher rainfall may lead to increased birth rates in African nations dependent on agriculture, while developed countries with advanced irrigation technologies show weaker correlations. This study investigated the relationship between average annual rainfall and birth rate in 182 countries worldwide. Data was gathered from the World Bank database and analyzed using statistical methods with SPSS v. 22 software. Results showed that data on birth rate and annual rainfall were not normally distributed, so non-parametric tests were utilized for analysis. The study revealed a significant difference in annual rainfall amounts between continents, with the highest levels in Oceania and Central America. Birth rates also varied significantly by continent, with Africa having the highest rate. However, there was no significant correlation found between birth rate and rainfall across countries globally. Factors such as droughts and climate change can impact fertility rates and birth outcomes, highlighting the importance of environmental conditions in population dynamics. The complex relationship between rainfall and birth rates is influenced by agricultural productivity, economic stability, and regional disparities. Understanding these dynamics is essential for effective planning to address population trends.
Introduction: Tribulus terrestris is rich in bioactive compounds such as saponins, flavonoids, an... more Introduction: Tribulus terrestris is rich in bioactive compounds such as saponins, flavonoids, and alkaloids, which have been researched for their therapeutic properties. Its diuretic effects can help with hypertension and edema, its aphrodisiac properties can aid sexual function, and its antilithic properties can prevent kidney stone formation. The physicochemical and pharmacological characteristics of Tribulus terrestris are currently being studied.
Methods and Materials: We utilized the PubChem database to gather data on the studied compounds, including their formulas and structures. Subsequently, we employed SwissADME software to assess the physicochemical and pharmacological properties of these compounds in Tribulus terrestris (TT).
Results and Discussion: Steroidal saponins and sterols exhibit varying solubility levels in physiological fluids due to their hydrophobic nature and glycosylation patterns. Flavonoids, on the other hand, demonstrate favorable solubility. Compounds like (25R)-Spirosta-3,5-dien, β-sitosterol, and stigmasterol have low polarity, whereas Terrestrosin K, Terrestrosin F, Terrestroside B, Protodioscin, and Kaempferol-3-O-rutinoside can form more hydrogen bonds. Steroidal saponins are more readily absorbed in the gastrointestinal tract and can penetrate the blood-brain barrier. Kaempferol, chrysin, and quercetin show inhibitory effects on specific cytochrome P450 enzymes. β-sitosterol and stigmasterol have high rates of skin absorption. The bioavailability score ranges from 0.11 to 0.55, and synthetic accessibility scores are generally high.
Conclusion: The steroidal saponins and flavonoids found in Tribulus terrestris show therapeutic potential for conditions such as hypertension, edema, and sexual dysfunction. Many of them possess favorable pharmaceutical properties for clinical use.
Journal of Advanced Pharmacy Research, Apr 22, 2024
Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabda... more Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabdariffa L.) in managing diabetes mellitus. The previous study shown the impact of Roselle Extracts on blood glucose levels and insulin sensitivity in diabetic, as well as the identification of compounds found in Roselle Calyces as potential Phosphoenolpyruvate carboxykinase (PEPCK) inhibitors for treating type 2 diabetes mellitus. Methods: In first we search about the effects of Roselle Extracts on blood glucose levels, insulin sensitivity, pancreatic alpha-amylase and intestinal alpha-glucosidase enzymes inhibition, pancreatic lipase activity, and gene expression related to gluconeogenesis, glycolysis, and lipogenesis in debate. Then we analyzes the physicochemical properties and pharmacokinetics of potential PEPCK inhibitors present in Roselle Calyces using the SwissADME web tool. Results: Metformin has high solubility in aqueous liquids and is easily absorbed during digestion. It does not inhibit most cytochrome P450 liver enzymes and cannot cross the blood-brain barrier, making it pharmacokinetically acceptable. Hibiscetin, Gossypetin, and Flavylium are also soluble in aqueous liquids, but their weak digestive absorption limits their effects on blood. However, their effect on secretory enzymes in the digestive tract is well known. On the other hand, 3,4-dihydroxybenzoic acid has higher digestive absorption and greater availability in the blood, making it a potential antidiabetic compound. Beta-Sitosterol has the highest skin absorption among the studied compounds, while Flavylium compounds show poor skin permeability. Both Metformin and Beta-Sitosterol do not inhibit cytochrome P450 liver enzymes, which is beneficial for their pharmacological profiles. These findings offer valuable insights into the potential uses and limitations of these compounds in various therapeutic applications. Conclusions: The previous findings suggest that Roselle Extracts and its identified compounds could play a significant role in managing diabetes mellitus. The Physicochemical Properties and pharmacokinetic properties of these compounds can guide the development of new drugs and formulations, ultimately improving patient outcomes and overall healthcare.
Journal of Advanced Biomedical and Pharmaceutical Sciences, Mar 14, 2024
Advanced Pharmacy Research, Sep 30, 2023
Advanced Pharmacy Research, Oct 27, 2023
Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabda... more Objectives: This study investigates the potential application of Roselle Extracts (Hibiscus sabdariffa L.) in managing diabetes mellitus. The previous study shown the impact of Roselle Extracts on blood glucose levels and insulin sensitivity in diabetic, as well as the identification of compounds found in Roselle Calyces as potential Phosphoenolpyruvate carboxykinase (PEPCK) inhibitors for treating type 2 diabetes mellitus. Methods: In first we search about the effects of Roselle Extracts on blood glucose levels, insulin sensitivity, pancreatic alpha-amylase and intestinal alpha-glucosidase enzymes inhibition, pancreatic lipase activity, and gene expression related to gluconeogenesis, glycolysis, and lipogenesis in debate. Then we analyzes the physicochemical properties and pharmacokinetics of potential PEPCK inhibitors present in Roselle Calyces using the SwissADME web tool. Results: Metformin has high solubility in aqueous liquids and is easily absorbed during digestion. It does not inhibit most cytochrome P450 liver enzymes and cannot cross the blood-brain barrier, making it pharmacokinetically acceptable. Hibiscetin, Gossypetin, and Flavylium are also soluble in aqueous liquids, but their weak digestive absorption limits their effects on blood. However, their effect on secretory enzymes in the digestive tract is well known. On the other hand, 3,4-dihydroxybenzoic acid has higher digestive absorption and greater availability in the blood, making it a potential antidiabetic compound. Beta-Sitosterol has the highest skin absorption among the studied compounds, while Flavylium compounds show poor skin permeability. Both Metformin and Beta-Sitosterol do not inhibit cytochrome P450 liver enzymes, which is beneficial for their pharmacological profiles. These findings offer valuable insights into the potential uses and limitations of these compounds in various therapeutic applications. Conclusions: The previous findings suggest that Roselle Extracts and its identified compounds could play a significant role in managing diabetes mellitus. The Physicochemical Properties and pharmacokinetic properties of these compounds can guide the development of new drugs and formulations, ultimately improving patient outcomes and overall healthcare.
[
Introduction: In sickle cell anemia, deoxygenated HbS molecules polymerize into long fibers in de... more Introduction: In sickle cell anemia, deoxygenated HbS molecules polymerize into long fibers in deep tissues during hypoxia, leading to erythrocyte sickling and capillary and vessel blockage. We are searching for new ligands, such as gbt440, that can inhibit HbS polymerization. Methods and Materials: We obtained the molecular model of hemoglobin [PDB ID: 1NEJ] from the Protein Data Bank and the molecular models of GBT440 and curcumin from the PubChem database. The physicochemical properties were investigated using SwissADME software, followed by docking to identify protein-ligand binding sites and determine their affinity. Finally, molecular dynamics simulations were conducted to assess the stability of the protein-ligand complex in the alpha-cleft of the hemoglobin tetramer model [PDB ID: 1NEJ]. Results and Discussion: The docking results revealed that curcumin exhibited a higher binding affinity than GBT440 to the nearby binding site of gbt440 in the alpha-cleft of the hemoglobin model. The hydrogen bonding and electrostatic interactions of the 1NEJ-GBT440 complex differed from those of the 1NEJ-curcumin complex. The results of the molecular dynamics simulation showed no significant difference in the flexibility of hemoglobin among the different ligand-hemoglobin complexes. Conclusion: The binding of curcumin to hemoglobin in the alpha cleft may inhibit the transition of hemoglobin to the tense state and stabilize the hemoglobin tetramer model [PDB ID: 1NEJ] in the R2 state. However, further investigation in the laboratory is necessary to confirm this.
Background and Objectives: Almost all known aspartic proteases are inhibited by pepstatin (A). On... more Background and Objectives: Almost all known aspartic proteases are inhibited by pepstatin (A). One of the aspartic proteases enzymes, β-secretase, is a well-known enzyme in the process of Alzheimer's disease, and it plays a role in the progression of Alzheimer's disease by cleaving the amyloid precursor protein and forming the amyloid-β (Aβ) peptide. In the present study, we attempt to use pepstatin (A) and compounds with a similar structure as inhibitory ligand for βsecretase enzyme model [PDB ID: 6EQM]. Materials and Methods: We prepared the molecular model of pepstatin (A) and compounds with a similar structure, then calculated their physicochemical and pharmacological properties, and then performed molecular docking between the molecular model of human BACE-1 enzyme [PDB ID: 6EQM] with pepstatin (A) inhibitor and compounds with a similar structure. We perform molecular dynamics analysis to evaluate the deformation and fluctuation of the enzyme model with or without ligands during molecular dynamic simulation. Results: In this study, cyclic peptides and pseudo-peptides often have higher binding affinity for the active site of the enzyme in the molecular model of beta-secretase [PDB ID: 6EQM], but they have higher molecular weight than the rest of the compounds (400
In summary, this study investigated the relationship between climate, COVID-19 transmission and m... more In summary, this study investigated the relationship between climate, COVID-19 transmission and mortality rates. The results showed that countries with colder climates have higher infection and mortality rates. This could be due to factors such as increased time spent indoors during the winter and less outdoor activity in cold conditions. On the other hand, warmer temperatures and higher humidity were associated with lower transmission rates of COVID-19. In contrast, colder temperatures and lower humidity may favor the spread of the virus. In addition, air pollution was found to worsen COVID-19 transmission and mortality rates, possibly due to its effects on respiratory health and immune function. These findings highlight the complicated relationship between climate, air pollution, COVID-19 transmission, and mortality rates. We also point out that various factors must be taken into account to understand the COVID-19 dynamics in different climatic and environmental conditions.
Fennel, a versatile plant, contains essential oil components such as trans-anethole, estragole, f... more Fennel, a versatile plant, contains essential oil components such as trans-anethole, estragole, fenchone, and 1-octen-3-ol. The oil demonstrates antibacterial properties, combating bacterial infections and showing potential against drug-resistant microbes. Fennel's antimicrobial properties, along with its compounds Dillapional and Scopoletin, can contribute to developing innovative solutions for public health and addressing treatment for drug-resistant pathogens. We used online databases and software like PubChem and SwissADME to analyze the chemical composition of fennel and its bioactive compounds, such as trans-anethole, Dillapional, and Scopoletin. Dillapional and Scopoletin are low molecular weight compounds that can be easily absorbed during digestion and effectively cross the blood-brain barrier. They possess beneficial properties for treating meningitis. Both compounds demonstrate hydrophobicity and inhibitory effects on CYP1A2, a crucial detoxification enzyme. However, they are poorly absorbed through the skin. Their physicochemical and pharmaceutical properties, including solubility and blood-brain barrier permeability, make them worthy of further consideration for specific applications. Given the growing concern of antibiotic resistance, exploring natural sources like fennel and its bioactive components could lead to the development of novel and effective treatments against bacterial infections.
Background and Objectives: A number of BACE1 inhibitors have been tested in clinical trials but h... more Background and Objectives: A number of BACE1 inhibitors have been tested in clinical trials but have been discontinued due to lack of efficacy or unacceptable side effects. In this study, we investigate the physicochemical properties of some of these ligands and their binding affinity for the molecular model of the BACE1 enzyme [PDB ID: 6EQM]. Materials and Methods: The molecular model of the human BACE-1 enzyme [PDB ID: 6EQM] and the ligands studied were obtained from www.rcsb.org and the PubChem database. The physicochemical properties, the possibility of gastrointestinal absorption and blood-brain barrier crossing of the studied compounds were taken from the Swiss Adam database. After preparing the enzyme model and its ligands by molegro visual docker software (v5), we performed the molecular docking process for all studied ligands. Results: According to the results of Swiss Adam software, of the compounds studied, only AZD-3293 can cross the blood-brain barrier. This compound also has a high affinity for the active site of the enzyme. PF-06751979 had the highest affinity based on the docking score for the active site of the enzyme, but it also has low gastrointestinal absorption and cannot cross the blood-brain barrier. Discussion: Many clinical trials in which betasecretase-1 inhibitors were administered resulted in successful inhibition of beta-secretase activity and a reduction in betaamyloid production and beta-amyloid concentration in serum and cerebrospinal fluid. However, most of these trials were discontinued in the long term due to the ineffectiveness of this treatment method and did not improve disease symptoms in Alzheimer's patients. Conclusion: A BACE1 inhibitor that cannot cross the blood-brain barrier cannot affect neurons. For agents that can cross the blood-brain barrier, such as AZD-3293, the results of previous studies have shown no improvement in memory loss and other cognitive disorders associated with Alzheimer's disease, and the agent has very severe side effects.
Objectives: The nucleic acid-binding cleft in HIV-1 reverse transcriptase (HIV-1 RT) is essential... more Objectives: The nucleic acid-binding cleft in HIV-1 reverse transcriptase (HIV-1 RT) is essential because of its interactions with the polymerase and RNase H active sites. Studying its binding sites for nucleoside reverse transcriptase inhibitors (NRTIs) is crucial for understanding how to effectively select drug compounds, properly administer drugs, and prevent drug resistance. Materials and Methods: We conducted docking studies using Molegro Visual Docker, and then we used SwissADME software to analyze the physicochemical properties and pharmacokinetics of the compounds. Results: The molecular docking results of the studied compounds with the HIV-1 reverse transcriptase model (6ASW) showed that zalcitabine has the highest ligand efficiency for the enzyme model. The binding sites of the studied compounds were investigated, revealing that all the compounds bind to sequences containing amino acids 34,
HIV-1 reverse transcriptase (RT) is a crucial enzyme in HIV replication and AIDS progression. It ... more HIV-1 reverse transcriptase (RT) is a crucial enzyme in HIV replication and AIDS progression. It consists of p66 and p51 subunits and converts viral RNA into double-stranded DNA for integration into the host cell's genome. Managing HIV/AIDS depends on inhibiting HIV-1 RT, achieved through nucleoside reverse transcriptase inhibitors (NRTIs) and non-nucleoside reverse transcriptase inhibitors (NNRTIs). Understanding RT's structure, catalysis, inhibition, and resistance has been vital for disease management. To study the binding sites and interactions of reverse transcriptase inhibitors (RTIs) with HIV-1 RT, we utilized Molegro Virtual Docker for model preparation and docking. We also employed the SwissADME web tool for predicting physicochemical properties and pharmacokinetics of compounds of interest. We investigated the binding site and affinity of antiretroviral drugs, including delavirdine, tenofovir alafenamide, and atavirdine, with the HIV-1 RT enzyme. Additionally, we evaluated factors such as gastrointestinal absorption, blood-brain barrier penetration, Pgp substrate status, and skin permeability to assess the efficacy of these drugs in treating HIV/AIDS. The findings of this study may help us understand the interactions and potential applications of these compounds with other drugs, ultimately improving antiretroviral therapy for managing HIV-1 infection. Understanding the binding affinity, sites, and pharmacological properties of reverse transcriptase inhibitor compounds is crucial for developing effective antiretroviral therapies against HIV/AIDS.
Introduction: The brain is a complex system that consumes a significant amount of energy and oxyg... more Introduction: The brain is a complex system that consumes a significant amount of energy and oxygen, and its chemical reactions are responsible for actions and behaviors. The nervous system consists of billions of specialized cells that transmit messages through electrical impulses. The stimulation of nerve cells can lead to various symptoms such as increased heart rate, restlessness, and muscle contraction. Materials and Methods: This systematic review aims to comprehensively examine central and peripheral nervous system stimulants, including their functional mechanisms. Results: The text is a summary of the effects of Central Nervous System (CNS) stimulants, which increase dopamine, norepinephrine, and serotonin levels in the brain. The commonly abused stimulants include cocaine, amphetamine, and methamphetamine. Their abuse can lead to symptoms such as restlessness, anxiety, and hyperactivity, while overdose can cause aggressive behavior, cardiac problems, and even death. Discussion and Conclusion: Stimulant compounds can temporarily increase alertness, mood, and physical capacity, and reduce fatigue. They can be classified into three categories: psychomotor stimulants, analeptics, and anorexic drugs. Psychomotor stimulants, such as methylxanthines, amphetamines, methylphenidate, and pemoline, primarily activate brain functions and mental/physical activity.
Studying the correlation between rainfall and birth rates is crucial for economic and social plan... more Studying the correlation between rainfall and birth rates is crucial for economic and social planning. Research indicates that higher rainfall may lead to increased birth rates in African nations dependent on agriculture, while developed countries with advanced irrigation technologies show weaker correlations. This study investigated the relationship between average annual rainfall and birth rate in 182 countries worldwide. Data was gathered from the World Bank database and analyzed using statistical methods with SPSS v. 22 software. Results showed that data on birth rate and annual rainfall were not normally distributed, so non-parametric tests were utilized for analysis. The study revealed a significant difference in annual rainfall amounts between continents, with the highest levels in Oceania and Central America. Birth rates also varied significantly by continent, with Africa having the highest rate. However, there was no significant correlation found between birth rate and rainfall across countries globally. Factors such as droughts and climate change can impact fertility rates and birth outcomes, highlighting the importance of environmental conditions in population dynamics. The complex relationship between rainfall and birth rates is influenced by agricultural productivity, economic stability, and regional disparities. Understanding these dynamics is essential for effective planning to address population trends.
Introduction: Tribulus terrestris is rich in bioactive compounds such as saponins, flavonoids, an... more Introduction: Tribulus terrestris is rich in bioactive compounds such as saponins, flavonoids, and alkaloids, which have been researched for their therapeutic properties. Its diuretic effects can help with hypertension and edema, its aphrodisiac properties can aid sexual function, and its antilithic properties can prevent kidney stone formation. The physicochemical and pharmacological characteristics of Tribulus terrestris are currently being studied.
Methods and Materials: We utilized the PubChem database to gather data on the studied compounds, including their formulas and structures. Subsequently, we employed SwissADME software to assess the physicochemical and pharmacological properties of these compounds in Tribulus terrestris (TT).
Results and Discussion: Steroidal saponins and sterols exhibit varying solubility levels in physiological fluids due to their hydrophobic nature and glycosylation patterns. Flavonoids, on the other hand, demonstrate favorable solubility. Compounds like (25R)-Spirosta-3,5-dien, β-sitosterol, and stigmasterol have low polarity, whereas Terrestrosin K, Terrestrosin F, Terrestroside B, Protodioscin, and Kaempferol-3-O-rutinoside can form more hydrogen bonds. Steroidal saponins are more readily absorbed in the gastrointestinal tract and can penetrate the blood-brain barrier. Kaempferol, chrysin, and quercetin show inhibitory effects on specific cytochrome P450 enzymes. β-sitosterol and stigmasterol have high rates of skin absorption. The bioavailability score ranges from 0.11 to 0.55, and synthetic accessibility scores are generally high.
Conclusion: The steroidal saponins and flavonoids found in Tribulus terrestris show therapeutic potential for conditions such as hypertension, edema, and sexual dysfunction. Many of them possess favorable pharmaceutical properties for clinical use.