Synthesis of Novel Antimicrobial Indazole-Linked 1,2,4-Triazolylthiadiazole and 4-Thiazolidinone Derivatives and Study of Their Molecular Modelling

Synthesis and in Silico Studies of Some New 1,2,3‐Triazolyltetrazole Bearing Indazole Derivatives as Potent Antimicrobial Agents

“…[29][30][31] Presently we are targeting the Indazole nucleus which offers wide substitution pattern on the ring and can be further explored for the development of the newer efficient and safe molecules. Indazoles are found to have a wide range of biological activities such as analgesic and anti-inflammatory, [32] antibacterial, [33] antifungal, [34] anticancer, [35,36] antiviral, [37] antimycobacterial, [38] antiplatelet, [39] and 5-HT6 antagonists etc.., [40] In this context, our study focuses on the approach of rational drug design in the search of novel ligands against S. aureus complexed with nicotinamide adenine dinucleotide phosphate (NADPH) and trimethoprim (TMP) and has been targeted for the development of some useful molecules. Antibacterial activity and antifungal activity dual action were evaluated by docking scores were selected, and the stability of their interactions (Π-Π, Π-alkyl, Π-sigma, van der Waals, Hbonds, CÀ H bonds etc..,) with the target protein (3FRE) was determined by an MD simulation study and to calculate the binding free energies (ΔG) as well as dissociation constant (K i ) of selected complexes.…”