Wei, C.R.; Basharat, Z.; Lang’at, G.C. In Silico Therapeutic Study: The Next Frontier in the Fight against SARS-CoV-2 and Its Variants. Drugs Drug Candidates2024, 3, 54-69.
Wei, C.R.; Basharat, Z.; Lang’at, G.C. In Silico Therapeutic Study: The Next Frontier in the Fight against SARS-CoV-2 and Its Variants. Drugs Drug Candidates 2024, 3, 54-69.
Wei, C.R.; Basharat, Z.; Lang’at, G.C. In Silico Therapeutic Study: The Next Frontier in the Fight against SARS-CoV-2 and Its Variants. Drugs Drug Candidates2024, 3, 54-69.
Wei, C.R.; Basharat, Z.; Lang’at, G.C. In Silico Therapeutic Study: The Next Frontier in the Fight against SARS-CoV-2 and Its Variants. Drugs Drug Candidates 2024, 3, 54-69.
Abstract
Covid-19 is one of humanity’s biggest threat in the 21st century with WHO figures reporting 636 million cases and up to 6.6 million deaths globally. SARS-CoV-2, the virus that causes the Covid-19 disease, is characterized by high mutation which contributes to its rapid spread. While several vaccines have been produced to minimize the severity of the coronavirus and diverse treatment regimens have been approved by the US FDA under Emergency Use Authorization (EUA), SARS-CoV-2 viral mutations continue to derail the efforts of scientists as the emerging variants evade the recommended therapies. Nonetheless, diverse computational models exist that offer an opportunity to overcome the barriers involved in developing new drugs. In this review, the focus is on the use of various virtual screening techniques like molecular docking, molecular dynamics simulations, QSAR, pharmacophore modeling, and homology modeling in repurposing SARS-CoV-2 therapeutics. The results have been promising from the computer-aided drug design (CADD) studies in suggesting potential compounds for treatment of Covid-19 and helping in bringing the pandemic under control.
Keywords
Drug Discovery; Drug Repurposing; SARS-CoV-2; COVID; Molecular Docking; QSAR; Molecular Dynamic; Virtual Screening; Drug Design
Subject
Chemistry and Materials Science, Medicinal Chemistry
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.
