In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors.

Autor: Vegad UG; Ahmedabad, Gujarat India Graduate School of Pharmacy, Gujarat Technological University.; Rajkot, Gujarat India School of Pharmacy, R K University., Gajjar ND; Navrangpura, Ahmedabad, 380 009 Gujarat India L. M. College of Pharmacy., Nagar PR; Navrangpura, Ahmedabad, 380 009 Gujarat India L. M. College of Pharmacy., Chauhan SP; Ahmedabad, Gujarat India Graduate School of Pharmacy, Gujarat Technological University., Pandya DJ; Rajkot, Gujarat India School of Pharmacy, R K University.; Present Address: Intervein Research Labs, Sarkhej - Gandhinagar Hwy, Ahmedabad, 380 015 Gujarat India., Dhameliya TM; Navrangpura, Ahmedabad, 380 009 Gujarat India L. M. College of Pharmacy.; Ahmedabad, 382 481 Gujarat India Present Address: Department of Pharmaceutical Chemistry, Institute of Pharmacy, Nirma University.
Jazyk: angličtina
Zdroj: 3 Biotech [3 Biotech] 2023 Jul; Vol. 13 (7), pp. 221. Date of Electronic Publication: 2023 May 31.
DOI: 10.1007/s13205-023-03635-7
Abstrakt: Being attracted with their cardiotonic, antidiabetic, cough relieving activity, treatment of fever, absorbent, anti-asthmatic, etc. activities reported in ancient Ayurvedic literature, phytochemicals of Onosma bracteata wall should be evaluated for their activity against SARS-CoV-2 virus. The main objective of this study is to identify a hit molecule for the inhibition of entry, replication, and protein synthesis of SARS CoV-2 virus into the host. To achieve given objective, computational virtual screening of phytochemicals of Onosma bracteata wall has been performed against three main viral targets: spike, RdRp, and M pro . Further, the analysis of Lipinski's Ro5 and their estimation of ADMET profiles were performed using computational tools. The MD simulations studies of top hits against each viral target have also been performed for 20 ns to ensure their stability. The analysis of results revealed that Pulmonarioside C ( 9 ) and other plant compounds showed better binding affinity towards targets than existing antiviral compounds, making them probable lead compounds against SARS-CoV-2. Structural modifications and studies through in silico analysis provided the founding stone for the establishment of SARS CoV-2 inhibitory potential of phytoconstitutents of Onosma bracteata wall.
Competing Interests: Conflict of interestThe authors declare no competing financial interest.
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Databáze: MEDLINE
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