Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors

Year 2024, , 122 - 128, 19.09.2024

Maralavadi Nagaraju Manjunatha Sampath Chinnam , Malathi Challa Sushmitha Nandakumar , Sridevi Chigurupati Harika Patnala Swetha Madamala Viola Fernandes

https://doi.org/10.33435/tcandtc.1385998

Abstract

A new SARS-CoV-2 virus and its variants including omicron created a pandemic situation and caused more deaths in worldwide prompted many researchers to explore potential drug candidates. In this connection, we explored the first-of-its-kind report on computational studies such as molecular docking, and ADMET properties of Zn(II) complexes. The studies revealed the novel zinc complexes have high binding affinities with the SARS-CoV-2 spike glycoprotein (6vxx) alpha variant (7EKF), beta variant (7ekg), gamma variant (7EKC), delta variant (7V8B), and the omicron variant (7T9J). Molecular docking results of RMSD for SARS-CoV-2 beta variant (7ekg) and gamma variant (7EKC) are within excellent chemical stability in their protein-ligand complex state and should be effective in the biological system. ADME studies provided the better results with no adverse effect of toxicity related AMES along with absence of hepatotoxicity and skin sensitization when compared to Molnupiravir drug and it has a greater hepatotoxicity. This study could open further exploration of these novel zinc complexes for SARS-CoV-2 inhibition.

Keywords

Molecular docking, ADMET, Zinc complexes, SARS coronavirus, synthesis

Ethical Statement

None

Supporting Institution

M.S. Ramaiah Institute of Technology, India

Project Number

None

Thanks

Thank you.

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