TY  - JOUR
T1  - Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors
AU  - Chinnam, Sampath
AU  - Manjunatha, Maralavadi Nagaraju
AU  - Challa, Malathi
AU  - Nandakumar, Sushmitha
AU  - Chigurupati, Sridevi
AU  - Patnala, Harika
AU  - Madamala, Swetha
AU  - Fernandes, Viola
PY  - 2024
DA  - September
Y2  - 2024
DO  - 10.33435/tcandtc.1385998
JF  - Turkish Computational and Theoretical Chemistry
JO  - Turkish Comp Theo Chem (TC&TC)
PB  - Koray SAYIN
WT  - DergiPark
SN  - 2587-1722
SP  - 122
EP  - 128
VL  - 8
IS  - 3
LA  - en
AB  - 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.
KW  - Molecular docking
KW  - ADMET
KW  - Zinc complexes
KW  - SARS coronavirus
KW  - synthesis
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UR  - https://doi.org/10.33435/tcandtc.1385998
L1  - https://dergipark.org.tr/en/download/article-file/3516552
ER  -