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

Budipramana, Krisyanti and Sangande, Frangky (2022) Molecular docking-based virtual screening: Challenges in hits identification for Anti-SARS-Cov-2 activity. Pharmacia, 69 (4). pp. 1047-1056. ISSN 0428-0296; E-ISSN 2603-557X

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	consensus docking, hit criteria, homology, ligand efficiency, SARS-Cov-2
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	KRISYANTI BUDIPRAMANA
Date Deposited:	09 Dec 2022 04:26
Last Modified:	21 Sep 2023 07:47
URI:	http://repository.ubaya.ac.id/id/eprint/42952

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