Treatment of COVID-19 Patients Using Some New Topological Indices (original) (raw)

Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Journal of Chemistry, 2022

SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. This has grown into a huge public health issue that has affected people all around the world. Presently, there is no specific antiviral treatment for COVID-19. To tackle the outbreak, a number of drugs are being explored or have been utilized based on past experience. A molecular descriptor (or topological index) is a numerical value that describes a compound’s molecular structure and has been successfully employed in many QSPR/QSAR investigations to represent several physicochemical attributes. In order to determine topological characteristics of graphs, coindices (topological) take nonadjacent pair of vertices into account. In this study, we introduced CoM-polynomial and numerous degree-based topological coindices for several antiviral medicines such as lopinavir, ritonavir remdesivir, hydroxychloroquine, chloroquine, theaflavin, thalidomide, and arbidol which were studied using the...

An overview of COVID-19 with an emphasis on computational approach for its preventive intervention

3 Biotech, 2020

SARS-CoV-2, a novel Betacoronavirus, has attracted global attention because of its extremely high infection rate and large number of human deaths. It possesses a positive-sense, single-stranded RNA of ~ 30 kb nucleotides as its genetic material. It is responsible for COVID-19 which has been declared a pandemic by WHO. Having reported for the first time in Wuhan, China, the virus infected over 21.48 million people and caused over 0.77 million deaths till mid-august 2020. SARS-CoV-2 contains the spike protein site that gets activated by an enzyme furin which is found in the lung, liver, and small intestine of humans. It shows the potentiality of virus for attacking multiple organs and their failures. Due to the absence of vaccines, the cure is restricted to supportive care including repurposed drugs. In silico approaches may offer an alternative screening to optimize hits to lead stages. It can provide important related to drug resistance, their lineages and evolution. This approach may also help to find an effective vaccine against COVID-19. This review focuses on the in silico aspects of genomics, proteomics, pathogenesis, phylogenetic analysis and viral receptor binding analysis in Betacoronavirus.

Novel 2019 Coronavirus Structure, Mechanism of Action, Antiviral drug promises and rule out against its treatment

Journal of Biomolecular Structure and Dynamics

In the past two decades, the world has faced several infectious disease outbreaks. Ebola, Influenza A (H1N1), SARS, MERS, and Zika virus have had a massive global impact in terms of economic disruption, the strain on local and global public health. Most recently, the global outbreak of novel coronavirus 2019 (SARS-CoV-2) that causes COVID-19 is a newly discovered virus from the coronavirus family in Wuhan city, China, known to be a great threat to the public health systems. As of 15 April 2020, The Johns Hopkins University estimated that the COVID-19 affected more than two million people, resulting in a death toll above 130,000 around the world. Infected people in Europe and America correspond about 40% and 30% of the total reported cases respectively. At this moment only few Asian countries have controlled the disease, but a second wave of new infections is expected. Predicting inhibitor and target to the COVID-19 is an urgent need to protect human from the disease. Therefore, a protocol to identify anti-COVID-19 candidate based on computer-aided drug design is urgently needed. Thousands of compounds including approved drugs and drugs in the clinical trial are available in the literature. In practice, experimental techniques can measure the time and space average properties but they cannot be captured the structural variation of the COVID-19 during the interaction of inhibitor. Computer simulation is particularly suitable to complement experiments to elucidate conformational changes at the molecular level which are related to inhibition process of the COVID-19. Therefore, computational simulation is essential tool to elucidate the phenomenon. The structure-based virtual screening computational approach will be used to filter the best drugs from the literature, the investigate the structural variation of COVID-19 with the interaction of the best inhibitor is a fundamental step to design new drugs and vaccines which can combat the coronavirus. This minireview will address novel coronavirus structure, mechanism of action, and trial test of antiviral drugs in the lab and patients with COVID-19.

Molecular Structure, Pathophysiology, and Diagnosis of COVID-19

Biointerface Research in Applied Chemistry, 2020

Recently, a new coronavirus, named Severe Acute Respiratory Syndrome-Coronavirus 2 (SARS-CoV-2) has emerged in Wuhan, Hubei province, China. SARS-CoV-2 caused a global epidemic (COVID-19), which continues to kill thousands of people around the world today. With an exclusively interhuman transmission mode, in the absence of a vaccine, the spreading of this new coronavirus is accelerating remarkably. With the studies of the molecular biology of the virus, molecular and serological diagnostic tests are implemented. However, the pathophysiology is not well understood and variable, which gives different symptoms, with a significant mortality rate. Indeed, several organs such as the lungs, brain, kidneys, immune system, and heart are affected directly and/or indirectly.

Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID ‐19

International Journal of Quantum Chemistry, 2021

The entire world is struggling to control the spread of coronavirus (COVID-19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID-19 patients and reported the efficacy of the drugs with the diverse inferences. Molecular topology has been developed in recent years as an influential approach for drug design and discovery in which molecules that are structurally related show similar pharmacological properties. It permits a purely mathematical description of the molecular structure so that in the development of identification of new drugs can be found through adequate topological indices. In this paper, we study the structural properties of the several antiviral drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, remdesivir, theaflavin, nafamostat, camostat, umifenovir and bevacizumab by considering the distance and bond measures of chemical compounds. Our quantitative values of the topological indices are extremely useful in the recent development of designing new drugs for COVID-19.

DEGREE BASED TOPOLOGICAL INVARIANTS OF CHEMICAL STRUCTURES OF DRUGS USED TO COMBAT OF COVID-19

JNANABHA, Vijnana Parishad of india, 2022

The novel disease COVID-19 has been spreaded from Wuhan, China in the month of December 2019. As we know, the whole world is suffering from disease badly. COVID-19 affects the human community in different ways but still we are not able to produce a proper medication of COVID-19. Any existing or developed vaccine or drug is not providing great success in curing or handling this virus adequately. Whereas in this tough time, various pharmaceutical companies are trying to develop a proper medicine or vaccine for preventing this virus spread. In the procedure of developing drugs, Pfizer, a well-known bio-pharmaceutical company has developed two molecules PF − 07304814 and an enhancement over this molecule as PF − 00835231, which are used in the treatment of Coronavirus disease 2019 (COVID-19). Second drug PF − 00835231 is a powerful inhibitor of the corona virus family and it can help in avoiding two strain of SARS-CoV-2. It helps in killing of the cell of other coronavirus as well. This article proposes some topological indices of molecular graphs of PF − 00835231 and PF − 07304814 drugs that are based on degree and neighbourhood degree of vertices. 2020 Mathematical Sciences Classification: 05C07,

COVID-19 (SARS-COV-2) structural features, pathophysiology and current drug therapy

Zenodo (CERN European Organization for Nuclear Research), 2023

The 2019 coronavirus pandemic disease has spread globally. SARS-CoV-2 species in the first and second time waves and new species of Omicron show symptoms in the third wave of COVID-19 worldwide. The first patients were found in Wuhan, China. Due to COVID-19, the main highly infected countries are the U.S. China, European countries, and also India. The SARS-CoV-2 species are betacoronavirus infections that spread from person to person and another object. The COVID-19 SARS species (RNA virus) is majorly infected in the lungs. Some vaccines and some drugs are provided worldwide, but these vaccines are not proper treatment for COVID-19. These vaccines boost immunity and provide relief from the symptoms of COVID-19, but they are not a proper treatment. Antimalarial drugs, antiviral drugs, monoclonal antibodies, and antibiotics are used in the current treatment to stop mechanisms like fusion entry and replication. Identification of COVID-19 through symptoms and properly identified by RT-PCR Prevention and treatment of COVID-19 disease is a promising new research area for pharma companies to develop novel therapeutic agents' inhibition for COVID-19 pathological targets.

Novel Corona Virus COVID-19: An Overview

Acta Scientific Microbiology, 2020

Virus Disease of 2019 (COVID-19), was proclaimed as a pandemic emergency by World Health Organisation (WHO) in March 2020. The main causative factor behind the pneumonic viral infection is Severe Acute Respiratoty Syndrome Coronavirus-2 (SARS-CoV-2) which holds the 75-80% nucleotide sequence similarity with SARS-CoV. Infected and asymptomatic individual are the primary source of human to human transmission due to it become a pandemic, the women with third trimester is also susceptible to this respiratory and pneumonic infection. The time period for the infection is 14 days and the average duration is of 20 days. The infection is clinically manifested mainly by fever, shortness of breath, Acute Respiratory Distress Syndrome (ARDS) etc. Various diagnostic approaches such as Nucleic Acid Amplification Test (NAAT) by using RT-PCR, serological testing etc had been used among which RT-PCR found to be successful in the detection of strain of SARS-CoV-2. Present review focus on the genomic structure of SARS-CoV-2, mechanism, transmission, entry into the host cell, diagnosis, and prevention of the Covid-19. This may be helpful for the development of therapeutic agents used for prophylaxis and treatment of SARS-CoV-2.