scholarly journals DRUG REPURPOSING: IN SILICO BASED STUDY ON REPURPOSING PHYTOCHEMICALS ON INFLUENZA

2021 ◽  
Vol 5 (7) ◽  
Author(s):  
Chinmay Sonawadekar ◽  
Rashmi Kamble ◽  
Saloni Sawant ◽  
Sriya Joshi
Keyword(s):  
Computer Technology ◽  
In Silico ◽  
Drug Repurposing ◽  
Rational Drug Design ◽  
Matrix Proteins ◽  
The Novel ◽  
Phenethyl Isothiocyanate ◽  
Rational Drug ◽  
Approved Drugs ◽  
Pharmacological Basis

By and by, the world is in a battle with the novel Influenza and with no prompt medicines accessible the scourge brought about by the disease is expanding step by step. A ton of researchers are continuing for the potential medication up-and-comer that could help the medical care framework in this battle. In recent years, studies of phytoconstituents have gradually increased worldwide because the natural sources and variety of such plants allow them to complement modern pharmacological approaches. As computer technology has developed, in silico approaches such as virtual screening and network analysis have been widely utilized in efforts to elucidate the pharmacological basis of the functions of phytoconstituents. We present a docking?based screening using a quantum mechanical scoring of a library built from approved drugs and compounds that Curcumin, Gallic Acid, Phenethyl Isothiocyanate, Piperine, with Proteins Neuraminidase, Hemagglutinin, M1 and M2 Matrix proteins having PDB IDs 3BEQ, 4WE8, 5V6G, 6BKL respectively, could display antiviral activity against Influenza. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against Influenza. Keywords: PDB IDs 3BEQ, 4WE8, 5V6G, 6BKL

scholarly journals Computational Repurposing Model of Curcumin as a Drug

2021 ◽  
Vol 68 (1) ◽  
Author(s):  
Ratna Roy ◽  
Ratul Bhowmik ◽  
Shatarupa Seth ◽  
Snigdha Bhattacharyya ◽  
Sounok Sengupta
Keyword(s):  
Viral Infections ◽  
Drug Repurposing ◽  
Viral Disease ◽  
Global Scale ◽  
Rational Drug Design ◽  
Viral Diseases ◽  
The Novel ◽  
Viral Pathogens ◽  
Positive Effects ◽  
Rational Drug

Viral diseases continue to be a public threat on a global scale day by day and the world is in a continuing battle with the novel deadly viral Diseases and with no prompt medicines accessible the scourge brought about by the disease is expanding step by step. The ongoing need to develop new antiviral drugs with fewer side-effects and that are effective against viral pathogens has spurred the research community to invest in various drug discovery strategies, one of which is drug repurposing the methods of finding most promising existing compounds which has able to give best positive effects against viral infections. We present a docking?based screening using a quantum mechanical scoring of drug Curcumin with Proteins with PDB id’s 4B3V, 5LK0, 6BM8, 4QUZ, 6SJV, 1JLF, 5EG7, 7K40 could display antiviral activity against Rubella, Hanta, Herpes, Noro, papilloma, HIV, Influenza, COVID19. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the viral disease. We hope that repurposing of the drug from our recommendation may contribute to the rational drug design against the above viruses.

scholarly journals DRUG REPURPOSING FOR MALARIA AND DENGUE USING COMPUTATIONAL MODELLING.

2020 ◽  
Vol 4 (11) ◽  
Author(s):  
Prajakta Velankar ◽  
Sara Rehman ◽  
Yukti Thakkar
Keyword(s):  
Clinical Trials ◽  
Drug Design ◽  
Antiviral Activity ◽  
Computational Modelling ◽  
Drug Repurposing ◽  
Rational Drug Design ◽  
Quantum Mechanical ◽  
Rational Drug ◽  
The World ◽  
Approved Drugs

By and by the world is in a battle with the diseases like Malaria and Dengue with no prompt medicines accessible the scourge brought about by the Malaria and Dengue is expanding step by step. A ton of researchers are continuing for the potential medication up-and-comer that could help the medical care framework in this battle. We present a docking?based screening using a quantum mechanical scoring of a library built from approved drugs ie Remdesivir, Hydroxy-chloroquine, Curcumin, Moroxydine, Artesunate Sulphate, Mefloquine, Doxycycline, Atovaquone, Indinavir, and compounds that are with Malaria and Dengue Mpro Proteins could display antiviral activity against these diseases. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against Malaria and Dengue Keywords: Malaria, Dengue, Drug Repurposings, Computer Aid Drug Design, In silico drug development

scholarly journals Drug Repurposing: In Silico Modeling of Mucor Mycosis

2021 ◽  
pp. 53-61
Author(s):  
Bharat Kwatra ◽  
Barshana Bhattacharya ◽  
Tanvi Khokhawat ◽  
Aaron Raphael Jes ◽  
Monish Bhati ◽  
...  
Keyword(s):  
Clinical Trials ◽  
Antifungal Activity ◽  
Benzoic Acid ◽  
Drug Repurposing ◽  
Rational Drug Design ◽  
Quantum Mechanical ◽  
Medical Care System ◽  
Rational Drug ◽  
In Silico Modeling ◽  
Approved Drugs

The globe has recently been fighting a battle with black fungus, also known as Mucormycosis, and with no immediate treatments available, the disease's devastation is spreading at an alarming rate. A large number of researchers are still looking for a promising new drug that could aid the medical care system in this fight. A docking-based screening employing quantum mechanical scoring of a library is shown, built from approved drugs and compounds that Ellagic acid, Hesperetin, Capsaicin, Concanavalin, Cinnamic acid, Quercetin, Citronellal, Limonene, Progoitrin, Sinigrin, Allicin, Curcumin, Indole, Resveratrol, Strigol, D-limonene, Benzoic acid, Panaxydol, Kaempferol and Berberine with Protein with PDB id 6VCT could display antifungal activity against Mucormycosis. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against Mucormycosis.

scholarly journals Drug Repurposing: In Silico Modeling of Streptococcus Infection

2021 ◽  
pp. 907-919
Author(s):  
Ranajit Nath ◽  
Ratna Roy ◽  
Soubhik bhattacharyya ◽  
Sourav Datta
Keyword(s):  
Drug Design ◽  
Infectious Diseases ◽  
In Silico ◽  
Bacterial Infections ◽  
Drug Repurposing ◽  
Rational Drug Design ◽  
Rational Drug ◽  
In Silico Modeling

Occasionally there are explosive outbreaks of infectious diseases worldwide and they occur without any immediate epidemiological or microbiological explanations. Some of the bacterial infections that are often considered to be epidemic-prone are plague, cholera and Streptococcus infections. Continuous research works are done in search for potential medications that could increase the medical arsenal against these types of diseases. Our present work is focused upon repurposing the drugs: ciprofloxacin, norfloxacin, moxifloxacin, diltiazem against Streptococcus infections in blood, on skin, and in throat. We are hopeful that our finding will enrich the rational drug design against Streptococcus infections.

The Antiviral and Antimalarial Drug Repurposing in Quest of Chemotherapeutics to Combat COVID-19 Utilizing Structure-Based Molecular Docking

2020 ◽  
Vol 23 ◽  
Author(s):  
Sisir Nandi ◽  
Mohit Kumar ◽  
Mridula Saxena ◽  
Anil Kumar Saxena
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Drug Repurposing ◽  
Clinical Settings ◽  
The Novel ◽  
In Silico Docking ◽  
Biochemical Mechanisms ◽  
Novel Coronavirus ◽  
In Silico Molecular Docking

Background: The novel coronavirus disease (COVID-19) is caused by a new strain (SARS-CoV-2) erupted in 2019. Nowadays, it is a great threat that claims uncountable lives worldwide. There is no specific chemotherapeutics developed yet to combat COVID-19. Therefore, scientists have been devoted in the quest of the medicine that can cure COVID- 19. Objective: Existing antivirals such as ASC09/ritonavir, lopinavir/ritonavir with or without umifenovir in combination with antimalarial chloroquine or hydroxychloroquine have been repurposed to fight the current coronavirus epidemic. But exact biochemical mechanisms of these drugs towards COVID-19 have not been discovered to date. Method: In-silico molecular docking can predict the mode of binding to sort out the existing chemotherapeutics having a potential affinity towards inhibition of the COVID-19 target. An attempt has been made in the present work to carry out docking analyses of 34 drugs including antivirals and antimalarials to explain explicitly the mode of interactions of these ligands towards the COVID-19protease target. Results: 13 compounds having good binding affinity have been predicted towards protease binding inhibition of COVID-19. Conclusion: Our in silico docking results have been confirmed by current reports from clinical settings through the citation of suitable experimental in vitro data available in the published literature.

In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach

2019 ◽  
pp. 625-648 ◽  
Author(s):  
Carolina L. Belllera ◽  
María L. Sbaraglini ◽  
Lucas N. Alberca ◽  
Juan I. Alice ◽  
Alan Talevi
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Neglected Diseases ◽  
In Silico Modeling ◽  
Approved Drugs ◽  
Fda Approved Drugs

The life cycle and in silico elucidation of non-structural replicating proteins of HCV through a pharmacoinformatics approach

2021 ◽  
Vol 24 ◽  
Author(s):  
Rana Adnan Tahir ◽  
Sumera Mughal ◽  
Amina Nazir ◽  
Asma Noureen ◽  
Ayesha Jawad ◽  
...  
Keyword(s):  
Life Cycle ◽  
In Silico ◽  
Liver Diseases ◽  
Rna Virus ◽  
The Novel ◽  
Nonstructural Proteins ◽  
Drug Molecules ◽  
Liver Transplantations ◽  
Pharmacophore Generation ◽  
Approved Drugs

Background: Hepatitis C virus (HCV) is an enveloped and positive-stranded RNA virus that is a major causative agent of chronic liver diseases worldwide. HCV has become the main cause of liver transplantations and there is no effective drug for all hepatitis genotypes. Elucidation of life cycle and nonstructural proteins of HCV involved in viral replication are the attractive targets for the development of antiviral drugs. Methods: In this work, pharmacoinformatics approaches coupled with docking analyses were applied on HCV nonstructural proteins to identify the novel potential hits and HCV drugs. Molecular docking analyses were carried out on HCV approved drugs followed by the ligand-based pharmacophore generation to screen the antiviral libraries for novel potential hits. Results: Virtual screening technique has made known the top-ranked five novel compounds (ZINC00607900, ZINC03635748, ZINC03875543, ZINC04097464, and ZINC12503102) along with the least binding energy (-8.0 kcal/mol, -6.1 kcal/mol, -7.5 kcal/mol, -7.4 kcal/mol, and -7.3 kcal/mol respectively) and stability with non-structural proteins target. Conclusion: These promising hits exhibited better absorption and ADMET properties as compared to the selected drug molecules. These potential compounds extracted from in silico approach may be significant in drug design and development against Hepatitis and other liver diseases.

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