Mushebenge, A.G.-A.; Ugbaja, S.C.; Mbatha, N.A.; B. Khan, R.; Kumalo, H.M. Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors. Int. J. Mol. Sci.2023, 24, 15518.
Mushebenge, A.G.-A.; Ugbaja, S.C.; Mbatha, N.A.; B. Khan, R.; Kumalo, H.M. Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors. Int. J. Mol. Sci. 2023, 24, 15518.
Mushebenge, A.G.-A.; Ugbaja, S.C.; Mbatha, N.A.; B. Khan, R.; Kumalo, H.M. Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors. Int. J. Mol. Sci.2023, 24, 15518.
Mushebenge, A.G.-A.; Ugbaja, S.C.; Mbatha, N.A.; B. Khan, R.; Kumalo, H.M. Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors. Int. J. Mol. Sci. 2023, 24, 15518.
Abstract
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, TMPRSS2, and AP2-associated protein kinase 1. 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 drug candidates to target receptors, providing insight into their potential efficacy. However, it is crucial to consider both the advantages and limitations of these studies and to complement them with experimental validation to ensure the efficacy and safety of identified drug candidates.
Keywords
In silico studies; drug discovery; SARS-CoV-2; molecular docking; virtual screening; molecular dynamics simulations; drug candidates; antiviral activity; receptor-ligand complex; drug design
Subject
Medicine and Pharmacology, Medicine and Pharmacology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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