Multifaceted investigation of Sulfamerazine: Insights from computational methods, experimental techniques, and molecular simulations

• Published in: Journal of molecular structure Vol. 1312; p. 138554
• Main Authors: Ahmad, Seraj, Reeda, V.S. Jeba, Aziz, Kashif, Arora, Himanshu, Kumar, Manoj, Garima, Km, Ali, Akram, Shahid, Mudassar, Muthu, S., Siddiqui, Nazia, Javed, Saleem
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.09.2024
• Subjects: DFT; Hirshfeld analysis; Molecular docking; Molecular dynamics simulations; Vibrational behaviour; Hirshfeld analysis; DFT; Molecular dynamics simulations; Vibrational behaviour; Molecular docking

•DFT and spectroscopic analysis of sulfamerazine Hirshfeld Surface, PED and MEP surface analysis.•FMO, UV-Vis analysis and NBO analysis for charge transfer studies.•Molecular docking and Molecular dynamic simulation of sulfamerazine with different Protein Receptors. The powerful sulfonamide antibiot...