Monir Uzzaman - Academia.edu (original) (raw)

Papers by Monir Uzzaman

Results in Chemistry, 2022

European Journal of Chemistry, 2021

Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasm... more Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasms. It works through the GABAA receptors to promote sleep by inhibiting brainstem monoaminergic arousal pathways. It is safe and effective for short-term use, and arises some crucial side effects based on dose and physical condition. In this investigation, physicochemical properties, molecular docking, and ADMET properties have been studied. Density functional theory with B3LYP/6-311G+(d,p) level of theory was set for geometry optimization and elucidate their thermodynamic, orbital, dipole moment, and electrostatic potential properties. Molecular docking and interaction calculations have performed against human GABAA receptor protein (PDB ID: 4COF) to search the binding affinity and effective interactions of drugs with the receptor protein. ADMET prediction has performed to investigate their absorption, metabolism, and toxic properties. Thermochemical data suggest the thermal stability; t...

SN Applied Sciences, 2020

Informatics in Medicine Unlocked, 2021

Abstract Bisphenols are widely used in polymer and packaging industries. But they are contaminati... more Abstract Bisphenols are widely used in polymer and packaging industries. But they are contaminating the environment and food chain by degradation, particularly affecting to the human endocrine system. Herein, we have investigated the physicochemical, spectral, biological and pharmacokinetic properties of some selected bisphenol analogues utilizing computer-aided drug design methods. Geometry optimization has been performed by employing density functional theory with B3LYP/6-311g++ (d, p) basis set. Geometrical, thermodynamical, molecular orbital and electrostatic potential studies have been calculated to investigate their physical and chemical behavior. Meanwhile, FT-IR, Raman and UV-Vis's spectra have been measured and compared with the experimental values. Molecular docking and dynamics simulation studies have been performed against human estrogen-related receptor protein to investigate their binding affinity, mode and interactions with the receptor. ADMET prediction has been performed to compare their absorption, distribution, metabolism and toxicity. Among the studied analogues, Bis AF has the highest free energy and Bis E has highest binding affinity. Meanwhile, Bis S shows the highest dipole moment and the chemical reactivity. Most of them have inhibitory property to the CYP2C9 and Bis S shows the carcinogenic property. Based on the comparative physicochemical, spectral, biological and ADMET calculation, this study can be helpful to understand more deeply about their biochemical impact on the environment and human being.

Informatics in Medicine Unlocked, 2021

Journal of Biomolecular Structure and Dynamics, 2020

Different esters were found potential against microorganisms, and could be a better choice to sol... more Different esters were found potential against microorganisms, and could be a better choice to solve the multidrug resistant (MDR) pathogenic global issue due to their improved biological and pharmacokinetic properties. In this view, several 4-t-butylbenzoyl uridine esters 4-15 with different aliphatic and aromatic groups were synthesized for antimicrobial, physicochemical and biological studies. In vitro antimicrobial tests against nine bacteria and three fungi along with prediction of activity spectra for substances (PASS) indicated promising antifungal functionality of these uridine esters compared to the antibacterial activities. In support of this observation their cytotoxicity and molecular docking studies have been performed against lanosterol 14a-demethylase (CYP51A1) and Aspergillus flavus (1R51). Significant binding affinities were observed against SARS-CoV-2 main protease (7BQY) considering hydroxychloroquine (HCQ) as standard. ADMET predictions were investigated to evaluate their absorption, metabolism and toxic properties. Most of the uridine esters showed better results than that of the HCQ. Overall, the present study might be useful for the development of uridine-based novel MDR antimicrobial and COVID-19 drugs.

Journal of Molecular Structure, 2020

2,5-Hexanedione bis(salicyloylhydrazone) [H 4 L] formed novel complexes with some transition meta... more 2,5-Hexanedione bis(salicyloylhydrazone) [H 4 L] formed novel complexes with some transition metal ions. H 4 L and its complexes were characterized by elemental analyses, spectral (IR, 1 H NMR, ESR and MS), thermal and magnetic measurements. The complexes have the formulae [VO(H 2 L)]AE2H 2 O, [Ni(H 2 L)]AE3H 2 O, [Zn(H 2 L)], [Ni(H 4 L)Cl 2 ]AE2H 2 O and [Cr 2 (H 2 L)(OAc) 2 (OH) 2 ]-AE2H2O, [Cu(H 4 L) (H 2 L)(EtOH) 2 ]AE2H 2 O, [Co 2 (H 2 L)(OAc) 2 ]AEH 2 O, [Mn 2 (H 2 L)-(OH) 2 ]AEH 2 O [Cu 2 (H 2 L)(OAc) 2 (H 2 O) 6 ], and [Co 2 (H 2 L)(H 2 O) 4 Cl 2 ]AE2H 2 O. H 4 L released its OH or NH protons during the complex formation. Acetate and hydroxo groups bridged the two chromium in [Cr 2 (H 2 L)(OAc) 2 (OH) 2 ]AE2H 2 O. The magnetic moments and electronic spectra of all complexes provide: tetrahedral for [Co 2 (H 2 L)(OAc) 2 ]AEH 2 O, [Ni(H 2 L)]AE3H 2 O and [Zn(H 2 L)]; square-pyramidal for [VO(H 2 L)]AE2H 2 O and octahedral for the rest. In DMF solution, the bands are shifted to higher energy suggesting a weak interaction with the solvent. The ESR spectra support the mononuclear geometry for [VO(H 2 L)]AE2H 2 O and [Cu(H 3 L) 2 (EtOH) 2 ]AE2H 2 O. The thermal decomposition of the complexes revealed the outer and inner solvents as well as the end product which in most cases is metal oxide.

Journal of Taibah University for Science, 2020

Attempts have been taken to study stress degradation of tiemonium methylsulphate (TMS). Quantum m... more Attempts have been taken to study stress degradation of tiemonium methylsulphate (TMS). Quantum mechanical approach was applied to investigate the structural information, protein binding affinity and pharmacokinetic properties of the TMS and degradation products. Forced degradation study revealed that TMS degraded significantly under acid hydrolysis and photolytic degradation conditions than basic, thermal or oxidative conditions. Density functional theory (DFT) with B3LYP/6-31G+ (d, p) has been employed to optimize the structures. Frontier molecular orbital features (HOMO-LUMO) gap, hardness, softness), dipole moment, atomic partial charge, electrostatic potential and thermodynamic properties (electronic energy, enthalpy, Gibb's free energy) are investigated for optimization of degradation products. Molecular docking has been performed against muscarinic acetylcholine receptor protein 5DSG to search the binding affinity and mode(s). ADMET calculation predicts that all the products are non-carcinogenic and safe for oral administration.

Journal of Molecular Structure, 2020

Abstract Synthesis of six new α, β-unsaturated carbonyl compounds (2′-hydroxychalcones) from 2′-h... more Abstract Synthesis of six new α, β-unsaturated carbonyl compounds (2′-hydroxychalcones) from 2′-hydroxyacethophenone and aromatic aldehyde derivatives under microwave condition has been described due to their pharmaceutical interest. They were characterized by FTIR, 1H NMR, Mass spectra, micro-analytical data and other physic-chemical properties. Density functional theory (DFT) with B3LYP/6-311 + G (d,p) has been employed for the optimization of all synthesized chalcones which helps to confirm the structures of the compounds proposed based on experimental evidences. The synthesized compounds were proved to inhibit microbial activity and showed good antioxidant property. Molecular docking was performed against prostaglandin H2 (PGH2) synthase protein 5F19. The binding affinity and binding mode of 2′-hydroxychalcones with this protein was searched considering paracetamol (PCT) as standard.

SN Applied Sciences, 2019

Journal of Molecular Structure, 2019

Abstract Methyl α- D -mannopyranoside (MDM, 1) was subjected to direct unimolar lauroylation in p... more Abstract Methyl α- D -mannopyranoside (MDM, 1) was subjected to direct unimolar lauroylation in pyridine at low temperature (0-20 °C) with lauroyl chloride. It showed regioselectivity at C-6 position and furnished 6-O-lauroyl-α- D -mannopyranoside 3 in 59% yield. For structural elucidation as well as to get newer mannopyranosides of biological importance compound 3 was converted to eight newer 2,3,4-tri-O-acylates 4-11 in good yields. PASS predication and antimicrobial studies showed that these compounds possess better antifungal activities than that of antibacterial functionalities. ADMET, PASS prediction and antimicrobial study have performed to evaluate the pharmacokinetic and microbial properties of MDM esters.

Applied Organometallic Chemistry, 2019

DARU Journal of Pharmaceutical Sciences, 2019

Background Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opi... more Background Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opioid family. It is mainly used for the short term treatment of post-operative pain. It can inhibit the prostaglandin synthesis by blocking cyclooxygenase (COX). Methods In this investigation, the inherent stability and biochemical interaction of Ketorolac (KTR) and its degradation products have been studiedon the basis of quantum mechanical approaches. Density functional theory (DFT) with B3LYP/ 6-31G (d) has been employed to optimize the structures. Thermodynamic properties, frontier molecular orbital features, dipole moment, electrostatic potential, equilibrium geometry, vibrational frequencies and atomic partial charges of these optimized structureswere investigated. Molecular docking has been performed against prostaglandin H2 (PGH2) synthase protein 5F19 to search the binding affinity and mode(s). ADMET prediction has performed to evaluate the absorption, metabolism and carcinogenic properties. Results The equilibrium geometry calculations support the optimized structures. Thermodynamic results disclosed the thermal stability of all structures. From molecular orbital data, all the degradents are chemically more reactive than parent drug (except K3). However, the substitution of carboxymethyl radicalin K4 improved the physicochemical properties and binding affinity. ADMET calculations predict the improved pharmacokinetic and non-carcinogenic properties of all degradents. Conclusion Based on physicochemical, molecular docking, and ADMET calculation, this study can be helpful to understand the biochemical activities of Ketorolac and its degradents and to design a potent analgesic drug.

Journal of Coordination Chemistry, 2018

Abstract This analysis highlights the design, spectroscopic characterization and quantum mechanic... more Abstract This analysis highlights the design, spectroscopic characterization and quantum mechanical calculation of some new dioxomolybdenum(VI) complexes of some dibasic tetradentate Schiff bases. Ligands were derived from mono 5-bromosalicylaldehyde-orthophenylenediamine (BrSal-OPD) and different 2-hydroxyketone derivatives. The characterization was performed by elemental analysis, FTIR, electronic, 1H NMR and mass spectra, magnetic and molar conductance studies. Structure of the ligands and complexes were designed depending on experimental data and computational studies. According to all data, distorted octahedral geometry was proposed where oxygen atoms are in cis position. Prepared complexes exhibit moderate antimicrobial properties when evaluated against some pathogenic bacteria and fungi. Pharmacokinetic parameters were calculated to search their biological action, for example, absorption, distribution, metabolism, excretion, and toxicity. Graphical Abstract

Journal of family & reproductive health, 2014

To identify the non-obstetric causes and presentation of acute abdomen among pregnant women. This... more To identify the non-obstetric causes and presentation of acute abdomen among pregnant women. This was a cross sectional hospital-based study among 128 pregnant women by face to face interview using a semi-structured questionnaire. This study was conducted at the Gynecology & Obstetric Ward of 250 Bed General Hospital, Noakhali, Bangladesh, from January to August 2013. Data were analyzed by a software package used for statistical analysis (SPSS) version 11.5 (SPSS, Inc., Chicago, IL, USA). Mean age of participants was 25±4 years. Our findings showed that 81% were Muslim, 67% were lower middle income group, as well as 47% completed primary level of education. The results revealed that 28% had biliary ascariasis, 24% had peptic ulcer disease and 10% had lower urinary tract infection. We also found that 6% had acute pyelonephritis, 6% had acute gastroenteritis, 6% had acute cholecystitis, 6% had acute appendicitis, 2% had acute pancreatitis, 3% had choledocolithiasis, 2% had ovarian sol...

Results in Chemistry, 2022

European Journal of Chemistry, 2021

Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasm... more Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasms. It works through the GABAA receptors to promote sleep by inhibiting brainstem monoaminergic arousal pathways. It is safe and effective for short-term use, and arises some crucial side effects based on dose and physical condition. In this investigation, physicochemical properties, molecular docking, and ADMET properties have been studied. Density functional theory with B3LYP/6-311G+(d,p) level of theory was set for geometry optimization and elucidate their thermodynamic, orbital, dipole moment, and electrostatic potential properties. Molecular docking and interaction calculations have performed against human GABAA receptor protein (PDB ID: 4COF) to search the binding affinity and effective interactions of drugs with the receptor protein. ADMET prediction has performed to investigate their absorption, metabolism, and toxic properties. Thermochemical data suggest the thermal stability; t...

SN Applied Sciences, 2020

Informatics in Medicine Unlocked, 2021

Abstract Bisphenols are widely used in polymer and packaging industries. But they are contaminati... more Abstract Bisphenols are widely used in polymer and packaging industries. But they are contaminating the environment and food chain by degradation, particularly affecting to the human endocrine system. Herein, we have investigated the physicochemical, spectral, biological and pharmacokinetic properties of some selected bisphenol analogues utilizing computer-aided drug design methods. Geometry optimization has been performed by employing density functional theory with B3LYP/6-311g++ (d, p) basis set. Geometrical, thermodynamical, molecular orbital and electrostatic potential studies have been calculated to investigate their physical and chemical behavior. Meanwhile, FT-IR, Raman and UV-Vis's spectra have been measured and compared with the experimental values. Molecular docking and dynamics simulation studies have been performed against human estrogen-related receptor protein to investigate their binding affinity, mode and interactions with the receptor. ADMET prediction has been performed to compare their absorption, distribution, metabolism and toxicity. Among the studied analogues, Bis AF has the highest free energy and Bis E has highest binding affinity. Meanwhile, Bis S shows the highest dipole moment and the chemical reactivity. Most of them have inhibitory property to the CYP2C9 and Bis S shows the carcinogenic property. Based on the comparative physicochemical, spectral, biological and ADMET calculation, this study can be helpful to understand more deeply about their biochemical impact on the environment and human being.

Informatics in Medicine Unlocked, 2021

Journal of Biomolecular Structure and Dynamics, 2020

Different esters were found potential against microorganisms, and could be a better choice to sol... more Different esters were found potential against microorganisms, and could be a better choice to solve the multidrug resistant (MDR) pathogenic global issue due to their improved biological and pharmacokinetic properties. In this view, several 4-t-butylbenzoyl uridine esters 4-15 with different aliphatic and aromatic groups were synthesized for antimicrobial, physicochemical and biological studies. In vitro antimicrobial tests against nine bacteria and three fungi along with prediction of activity spectra for substances (PASS) indicated promising antifungal functionality of these uridine esters compared to the antibacterial activities. In support of this observation their cytotoxicity and molecular docking studies have been performed against lanosterol 14a-demethylase (CYP51A1) and Aspergillus flavus (1R51). Significant binding affinities were observed against SARS-CoV-2 main protease (7BQY) considering hydroxychloroquine (HCQ) as standard. ADMET predictions were investigated to evaluate their absorption, metabolism and toxic properties. Most of the uridine esters showed better results than that of the HCQ. Overall, the present study might be useful for the development of uridine-based novel MDR antimicrobial and COVID-19 drugs.

Journal of Molecular Structure, 2020

2,5-Hexanedione bis(salicyloylhydrazone) [H 4 L] formed novel complexes with some transition meta... more 2,5-Hexanedione bis(salicyloylhydrazone) [H 4 L] formed novel complexes with some transition metal ions. H 4 L and its complexes were characterized by elemental analyses, spectral (IR, 1 H NMR, ESR and MS), thermal and magnetic measurements. The complexes have the formulae [VO(H 2 L)]AE2H 2 O, [Ni(H 2 L)]AE3H 2 O, [Zn(H 2 L)], [Ni(H 4 L)Cl 2 ]AE2H 2 O and [Cr 2 (H 2 L)(OAc) 2 (OH) 2 ]-AE2H2O, [Cu(H 4 L) (H 2 L)(EtOH) 2 ]AE2H 2 O, [Co 2 (H 2 L)(OAc) 2 ]AEH 2 O, [Mn 2 (H 2 L)-(OH) 2 ]AEH 2 O [Cu 2 (H 2 L)(OAc) 2 (H 2 O) 6 ], and [Co 2 (H 2 L)(H 2 O) 4 Cl 2 ]AE2H 2 O. H 4 L released its OH or NH protons during the complex formation. Acetate and hydroxo groups bridged the two chromium in [Cr 2 (H 2 L)(OAc) 2 (OH) 2 ]AE2H 2 O. The magnetic moments and electronic spectra of all complexes provide: tetrahedral for [Co 2 (H 2 L)(OAc) 2 ]AEH 2 O, [Ni(H 2 L)]AE3H 2 O and [Zn(H 2 L)]; square-pyramidal for [VO(H 2 L)]AE2H 2 O and octahedral for the rest. In DMF solution, the bands are shifted to higher energy suggesting a weak interaction with the solvent. The ESR spectra support the mononuclear geometry for [VO(H 2 L)]AE2H 2 O and [Cu(H 3 L) 2 (EtOH) 2 ]AE2H 2 O. The thermal decomposition of the complexes revealed the outer and inner solvents as well as the end product which in most cases is metal oxide.

Journal of Taibah University for Science, 2020

Attempts have been taken to study stress degradation of tiemonium methylsulphate (TMS). Quantum m... more Attempts have been taken to study stress degradation of tiemonium methylsulphate (TMS). Quantum mechanical approach was applied to investigate the structural information, protein binding affinity and pharmacokinetic properties of the TMS and degradation products. Forced degradation study revealed that TMS degraded significantly under acid hydrolysis and photolytic degradation conditions than basic, thermal or oxidative conditions. Density functional theory (DFT) with B3LYP/6-31G+ (d, p) has been employed to optimize the structures. Frontier molecular orbital features (HOMO-LUMO) gap, hardness, softness), dipole moment, atomic partial charge, electrostatic potential and thermodynamic properties (electronic energy, enthalpy, Gibb's free energy) are investigated for optimization of degradation products. Molecular docking has been performed against muscarinic acetylcholine receptor protein 5DSG to search the binding affinity and mode(s). ADMET calculation predicts that all the products are non-carcinogenic and safe for oral administration.

Journal of Molecular Structure, 2020

Abstract Synthesis of six new α, β-unsaturated carbonyl compounds (2′-hydroxychalcones) from 2′-h... more Abstract Synthesis of six new α, β-unsaturated carbonyl compounds (2′-hydroxychalcones) from 2′-hydroxyacethophenone and aromatic aldehyde derivatives under microwave condition has been described due to their pharmaceutical interest. They were characterized by FTIR, 1H NMR, Mass spectra, micro-analytical data and other physic-chemical properties. Density functional theory (DFT) with B3LYP/6-311 + G (d,p) has been employed for the optimization of all synthesized chalcones which helps to confirm the structures of the compounds proposed based on experimental evidences. The synthesized compounds were proved to inhibit microbial activity and showed good antioxidant property. Molecular docking was performed against prostaglandin H2 (PGH2) synthase protein 5F19. The binding affinity and binding mode of 2′-hydroxychalcones with this protein was searched considering paracetamol (PCT) as standard.

SN Applied Sciences, 2019

Journal of Molecular Structure, 2019

Abstract Methyl α- D -mannopyranoside (MDM, 1) was subjected to direct unimolar lauroylation in p... more Abstract Methyl α- D -mannopyranoside (MDM, 1) was subjected to direct unimolar lauroylation in pyridine at low temperature (0-20 °C) with lauroyl chloride. It showed regioselectivity at C-6 position and furnished 6-O-lauroyl-α- D -mannopyranoside 3 in 59% yield. For structural elucidation as well as to get newer mannopyranosides of biological importance compound 3 was converted to eight newer 2,3,4-tri-O-acylates 4-11 in good yields. PASS predication and antimicrobial studies showed that these compounds possess better antifungal activities than that of antibacterial functionalities. ADMET, PASS prediction and antimicrobial study have performed to evaluate the pharmacokinetic and microbial properties of MDM esters.

Applied Organometallic Chemistry, 2019

DARU Journal of Pharmaceutical Sciences, 2019

Background Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opi... more Background Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opioid family. It is mainly used for the short term treatment of post-operative pain. It can inhibit the prostaglandin synthesis by blocking cyclooxygenase (COX). Methods In this investigation, the inherent stability and biochemical interaction of Ketorolac (KTR) and its degradation products have been studiedon the basis of quantum mechanical approaches. Density functional theory (DFT) with B3LYP/ 6-31G (d) has been employed to optimize the structures. Thermodynamic properties, frontier molecular orbital features, dipole moment, electrostatic potential, equilibrium geometry, vibrational frequencies and atomic partial charges of these optimized structureswere investigated. Molecular docking has been performed against prostaglandin H2 (PGH2) synthase protein 5F19 to search the binding affinity and mode(s). ADMET prediction has performed to evaluate the absorption, metabolism and carcinogenic properties. Results The equilibrium geometry calculations support the optimized structures. Thermodynamic results disclosed the thermal stability of all structures. From molecular orbital data, all the degradents are chemically more reactive than parent drug (except K3). However, the substitution of carboxymethyl radicalin K4 improved the physicochemical properties and binding affinity. ADMET calculations predict the improved pharmacokinetic and non-carcinogenic properties of all degradents. Conclusion Based on physicochemical, molecular docking, and ADMET calculation, this study can be helpful to understand the biochemical activities of Ketorolac and its degradents and to design a potent analgesic drug.

Journal of Coordination Chemistry, 2018

Abstract This analysis highlights the design, spectroscopic characterization and quantum mechanic... more Abstract This analysis highlights the design, spectroscopic characterization and quantum mechanical calculation of some new dioxomolybdenum(VI) complexes of some dibasic tetradentate Schiff bases. Ligands were derived from mono 5-bromosalicylaldehyde-orthophenylenediamine (BrSal-OPD) and different 2-hydroxyketone derivatives. The characterization was performed by elemental analysis, FTIR, electronic, 1H NMR and mass spectra, magnetic and molar conductance studies. Structure of the ligands and complexes were designed depending on experimental data and computational studies. According to all data, distorted octahedral geometry was proposed where oxygen atoms are in cis position. Prepared complexes exhibit moderate antimicrobial properties when evaluated against some pathogenic bacteria and fungi. Pharmacokinetic parameters were calculated to search their biological action, for example, absorption, distribution, metabolism, excretion, and toxicity. Graphical Abstract

Journal of family & reproductive health, 2014

To identify the non-obstetric causes and presentation of acute abdomen among pregnant women. This... more To identify the non-obstetric causes and presentation of acute abdomen among pregnant women. This was a cross sectional hospital-based study among 128 pregnant women by face to face interview using a semi-structured questionnaire. This study was conducted at the Gynecology & Obstetric Ward of 250 Bed General Hospital, Noakhali, Bangladesh, from January to August 2013. Data were analyzed by a software package used for statistical analysis (SPSS) version 11.5 (SPSS, Inc., Chicago, IL, USA). Mean age of participants was 25±4 years. Our findings showed that 81% were Muslim, 67% were lower middle income group, as well as 47% completed primary level of education. The results revealed that 28% had biliary ascariasis, 24% had peptic ulcer disease and 10% had lower urinary tract infection. We also found that 6% had acute pyelonephritis, 6% had acute gastroenteritis, 6% had acute cholecystitis, 6% had acute appendicitis, 2% had acute pancreatitis, 3% had choledocolithiasis, 2% had ovarian sol...