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

•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...

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Vydané v:	Journal of molecular structure Ročník 1312; s. 138554
Hlavní autori:	Ahmad, Seraj, Reeda, V.S. Jeba, Aziz, Kashif, Arora, Himanshu, Kumar, Manoj, Garima, Km, Ali, Akram, Shahid, Mudassar, Muthu, S., Siddiqui, Nazia, Javed, Saleem
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier B.V 15.09.2024
Predmet:	DFT Hirshfeld analysis Molecular docking Molecular dynamics simulations Vibrational behaviour Hirshfeld analysis DFT Molecular dynamics simulations Vibrational behaviour Molecular docking
ISSN:	0022-2860
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