Molecular docking-based virtual screening: Challenges in hits identification for Anti-SARS-Cov-2 activity

Autor:	Krisyanti Budipramana, Frangky Sangande
Rok vydání:	2022
Předmět:	consensus docking ligand efficiency SARS-Cov-2 Pharmaceutical Science homology Pharmacology (medical) Pharmacy hit criteria
Zdroj:	Pharmacia. 69:1047-1056
ISSN:	2603-557X 0428-0296
Popis:	The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-Cov-2) requires finding new drugs or repurposing drugs for clinical use. Molecular docking belongs to structure-based drug design providing a fast method for identifying the hit compounds with antiviral activity against SARS-Cov-2. However, the weakness of the docking method is compounded by the limited crystallographic information and comparison drugs due to the novelty of this virus can present challenges in identifying hits of anti-SARS-Cov-2. In the current review, we highlighted several aspects, especially those related to the target structure, docking validation, and virtual hit selection, that need to be considered to obtain reliable docking results. Here, we discussed several cases pertaining to the issue highlighted and approaches that could be used to solve them.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::038186f8828709c451d799f643960b45 https://doi.org/10.3897/pharmacia.69.e89812 Zobrazit plný text záznamu