Design, Synthesis of New Favipiravir Analogs and Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and MM/PBSA Calculations Against SARS-CoV-2 Target Protein

Nath, Ashutosh; Rani, M. Arul Sheeba; Rahim, Abdur; Rahman, Md. Mizanur; Miah, Rafi  Ahmed; Das, Rohit; Firoz, Shakhawat H.; Ali, Muhammad

doi:10.2139/ssrn.4377265

2023

DOI: 10.2139/ssrn.4377265

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Design, Synthesis of New Favipiravir Analogs and Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and MM/PBSA Calculations Against SARS-CoV-2 Target Protein

Ashutosh Nath

M. Arul Sheeba Rani

Abdur Rahim

et al.

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Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors

Mushebenge,

Ugbaja,

Mbatha

et al. 2023

IJMS

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The COVID-19 pandemic has spurred intense research efforts to identify effective treatments for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery process, particularly in the search for drug candidates that interact with various SARS-CoV-2 receptors. These studies involve the use of computer simulations and computational algorithms to predict the potential interaction of drug candidates with target receptors. The primary receptors targeted by drug candidates include the RNA polymerase, main protease, spike protein, ACE2 receptor, and transmembrane protease serine 2 (TMPRSS2). In silico studies have identified several promising drug candidates, including Remdesivir, Favipiravir, Ribavirin, Ivermectin, Lopinavir/Ritonavir, and Camostat Mesylate, among others. The use of in silico studies offers several advantages, including the ability to screen a large number of drug candidates in a relatively short amount of time, thereby reducing the time and cost involved in traditional drug discovery methods. Additionally, in silico studies allow for the prediction of the binding affinity of the drug candidates to target receptors, providing insight into their potential efficacy. This study is aimed at assessing the useful contributions of the application of computational instruments in the discovery of receptors targeted in SARS-CoV-2. It further highlights some identified advantages and limitations of these studies, thereby revealing some complementary experimental validation to ensure the efficacy and safety of identified drug candidates.

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Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors

Mushebenge,

Ugbaja,

Mbatha

et al. 2023

IJMS

View full text Add to dashboard Cite

show abstract

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Design, Synthesis of New Favipiravir Analogs and Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and MM/PBSA Calculations Against SARS-CoV-2 Target Protein

Cited by 1 publication

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Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors

Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors

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