Submitted: 16 Nov 2020
Revision: 30 Nov 2020
Accepted: 30 Nov 2020
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  Abstract View: 35

Research Article

Molecular docking and fragment-QSAR modeling for IN-Silico screening of approved drugs and candidate compounds against COVID-19

Saeid Afshar ORCID logo, Asrin Bahmani, Massoud Saidijam* ORCID logo


Objectives: COVID-19 as a serious global health crisis leads to high mortality and morbidity. However, currently, there are no effective vaccines and treatments against COVID-19. Main Protease (Mpro) and Angiotensin-Converting Enzyme 2 (ACE2) are the best studies therapeutic targets of COVID-19. The main purpose of this paper is to investigate the most appropriate drug and candidate compound for proper interaction with Mpro and ACE2 to prevent the activity of COVID-19.
Methods: In this study, we used the drug repurposing for screening of approved drugs and fragment-QSAR modeling candidate compounds to discover the potential inhibitors of Mpro and ACE2. QSAR and docking calculations were performed based on the prediction of 5-hydroxy indanone derivatives inhibitory activities. Due to the important fragments, an optimal structure was proposed to inhibit the activity of COVID-19.
Results: Among 2,629 DrugBank approved drugs, 118 approved drugs were selected by considering the Libdock score and absolute energy for possible drug-Mpro interactions. Furthermore, Top 40 drugs were selected based on the screening the results for possible drug- Mpro interactions with Autodock Vina.
Conclusions: Finally, evaluation of the top 40 selected drugs for possible drug- ACE2 interactions with Autodock Vina indicated that Deslanoside (DB01078) can interact effectively with both Mpro and ACE2. However, prior to conducting the clinical trials, further experimental validation is needed.
Keywords: COVID-19, Main Protease, ACE2, drug repurposing, fragment-QSAR,
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