Computer-aided Drug Discovery Approaches in the Identification of Natural Products against SARS-CoV-2: A Review

Abstract

Background:: The COVID-19 pandemic is raising a worldwide search for compounds that could act against the disease, mainly due to its mortality. With this objective, many researchers invested in the discovery and development of drugs of natural origin. To assist in this search, the potential of computational tools to reduce the time and cost of the entire process is known. Objective:: Thus, this review aimed to identify how these tools have helped in the identification of natural products against SARS-CoV-2. Methods and Results:: For this purpose, a literature review was carried out with scientific articles with this proposal where it was possible to observe that different classes of primary and, mainly, secondary metabolites were evaluated against different molecular targets, mostly being enzymes and spike, using computational techniques, with emphasis on the use of molecular docking. Conclusion:: However, it is noted that in silico evaluations still have much to contribute to the identification of an anti-SARS-CoV-2 substance, due to the vast chemical diversity of natural products, identification and use of different molecular targets and computational advancement.

Drug discovery: In silico dry data can bypass biological wet data?

“…The last two groups are well represented by quercetin, epigallocatechin gallate, epicatechin gallate, rutin, resveratrol and gallic acid. It is not uncommon to still find research based on PAINS and IMPS, or pretending to develop new active and selective molecules starting from them (De et al, 2023;Doiphode et al, 2023;Martinelli Junqueira Ribeiro, 2023;Singh et al, 2023).…”