A promising perspective through potential antimicrobial, anti‐cancer, and antiviral activity against SARS‐CoV‐2 of silver(I) complexes: Synthesis, characterization, density functional theory calculations, and in‐silico molecular docking studies

Abstract

This study tends to accomplish the sustainable development goal, which calls for all healthy lives. Antibiotic resistance, cancer, and severe acute respiratory syndrome coronavirus all showed high death rates in recent years. Our approach is to make better medications available to fight these feared health issues. In this context, three silver(I) complexes (1–3) based on the antibiotic gemifloxacin (HGMF) were synthesized and thoroughly examined using analytical, spectral, and thermal methods. The density functional theory suggested that complex 1 has a bent coordination environment while 2 and 3 have a distorted trigonal planar geometry. The optimal donor and acceptor centers were determined by the natural‐bond orbital analysis. Interaction of complexes with calf‐thymus DNA has been investigated and their binding constants were ordered as 3 > 2 > 1. The antimicrobial activity against 10 pathogenic microorganisms demonstrated that complex 3 exhibited superior activity compared with standard antibiotics. Testing against mammalian cell lines, liver carcinoma, breast carcinoma, and colon carcinoma revealed that complex 3 showed remarkable cell growth inhibition activity with IC50 values ranging from 3.0 to 9.3 μg/mL. Studies of Molecular docking against SARS‐CoV‐2 main protease Mpro (ID: 6 WTT) proved a powerful type of interaction at the active site. Complex 3 exhibits a potent inhibition effect with a total binding energy of −12.58 kcal/mol compared with the reference ligand inhibitor K36 suggesting its ability to block viral protease. This study presents promising bioactive candidates that have a practical impact on various medicinal fields.