Designing and Spectral Investigations of S-benzyl β-(N-3-(2-nitrophenyl)allylidene)dithiocarbazate as a potential 2019-nCoV main Protease Inhibitor

TAILORING ASANTI-MICROBIAL INHIBITOR FOR2019-NCOV MPRO

Abstract

The current work reports NS Schiff base S-benzyl β-(N-3-(2-nitrophenyl)allylidene)dithiocarbazate (HL) formulated as C₁₇N₃O₂S₂H₁₅. The synthesized Schiff base ligand (HL) was investigated by ¹HNMR, FT-IR, mass, Raman and UV-Vis analysis. The binding energies (−∆G) of HL for DNA, proteins (3C5W) & main protease (7BRO) were −19.6648, −20.5016 & −4.8 kj/mol., docking study showed significant therapeutic proficiency of (HL) to be used as 2019-nCoV main protease inhibitor. Anti-bacterial activity of (HL) has been checked against two multi-resistant bacterial strains E. coli (Gram −ve) and S. aureus (Gram +ve) showing notable bacteriostatic activity. The thermal stability of (HL) was studied by heating the (HL) at controlled rate of 15ºC per minute under N₂ atmosphere, up to the temperature range of 500°C. To support experimental findings theoretical investigation of (HL) was performed with the DFT-RB3LYP calculation method using basis set 6−311++G (D,P) for geometry optimization found −1536.98 a.u minimum energy and dipole moment 5.8005 Debye. FT-IR, Raman, and UV-Vis were perlustrated by both experimental and theoretical techniques. VEDA−4 software package was involved to scrutinize the percentage contribution of different segments from (HL) in FT-IR spectra obtained by Gaussian09 software. Comprehensive observations identified 111 fundamental vibrational modes, along with the potential energy distribution percentage (PED%) for each vibration and from dihedral angle calculations, indicating that HL possesses a non-linear geometry. This research explores novel bioactive alkyl/aryl NS chelating metal complexes as single crystals to enhance nano-bio interactions and expand electronic applications.