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Innovative Medicines & Omics

ORIGINAL RESEARCH ARTICLE
Synthesis, spectroscopic characterization,

density functional theory analysis, and
molecular docking studies of diorganotin (IV)

complexes with sterically congested
ligands

Shama Chauhan 1 , Harlal Singh 2 , Venkatanarayana Pappula 3
1
and Rupa Madyal *
1 Department of Chemistry, National Defence Academy, Pune, Maharashtra, India
2 Department of Chemistry, School of Liberal Arts and Sciences, Mody University of Science and
Technology, Lakshmangarh, Rajasthan, India
3 School of Sciences, Woxsen University, Hyderabad, Telangana, India

Abstract

Diorganotin (IV) complexes have attracted considerable attention due to their
diverse structural features and promising biological properties. The investigation
*Corresponding author:
Rupa Madyal into diorganotin (IV) compounds as potential antimicrobial agents is an active
(chemasstprof2nda.ids@gov.in) and captivating area of research, particularly emphasizing the synthesis and
Citation: Chauhan S, Singh H, characterization of diorganotin (IV) complexes with bioactive and sterically hindered
Pappula V, Madyal R. Synthesis, ligands. In this study, novel diorganotin (IV) azomethine chelates were synthesized from
spectroscopic characterization, sterically hindered 4-(2’-mercapto-phenyl-iminoaryl/alkyl)-2,4-dihydro-5-methyl-
density functional theory analysis,
and molecular docking studies of 2-phenyl-3H-pyrazol-3-ones, characterized, and evaluated for their antimicrobial
diorganotin (IV) complexes with potential. These complexes were obtained by reacting dimethyltin dichloride with
sterically congested ligands. Innov the corresponding disodium salts in benzene and characterized through infrared,
Med Omics. 2025;2(3):68-82.
13
doi: 10.36922/IMO025140019 1 H, C, and 119 Sn nuclear magnetic resonance spectroscopy, along with molecular
weight determination. Structural optimization and electronic property analyses
Received: April 3, 2025 were performed using density functional theory (DFT) at the B3LYP/LanL2DZ level.
Revised: July 7, 2025 Conceptual DFT descriptors indicated subtle variations in reactivity, with Chelate-4
Accepted: July 10, 2025 exhibiting the highest softness and the lowest energy gap, suggesting enhanced
electron-accepting capability. Molecular docking studies were conducted on the ligand
Published online: July 31, 2025 moieties (L-1 to L-4) against proteins from Gram-positive and Gram-negative bacteria
Copyright: © 2025 Author(s). using cephalosporin and sulfamethoxazole as reference drugs. Ligand L-4 displayed
This is an Open-Access article superior binding affinities across all targets, aligning with its DFT-predicted reactivity.
distributed under the terms of the
Creative Commons Attribution Absorption, distribution, metabolism, and excretion analysis revealed that while L-1
License, permitting distribution, and L-2 showed favorable drug-likeness and oral bioavailability, L-4 demonstrated
and reproduction in any medium, higher lipophilicity and possible metabolic concerns despite its potent antibacterial
provided the original work is
properly cited. potential.
Publisher’s Note: AccScience
Publishing remains neutral with Keywords: Dimethyltin dichloride; Infrared; Nuclear magnetic resonance; Azomethines;
regard to jurisdictional claims in
published maps and institutional ADME; Molecular docking; Density functional theory
affiliations.

Volume 2 Issue 3 (2025) 68 doi: 10.36922/IMO025140019