Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Uzitem J. Undiandeye; Bassey E. Inah; Obinna C. Godfrey; Wilfred Emori; Imojara Anna; Bernard C. Okoro; Terkumbur E. Gber; Emmanuel U. Ejiofor; Hitler Louis

Chemical Physics Impact (Dec 2023)

Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Uzitem J. Undiandeye,
Bassey E. Inah,
Obinna C. Godfrey,
Wilfred Emori,
Imojara Anna,
Bernard C. Okoro,
Terkumbur E. Gber,
Emmanuel U. Ejiofor,
Hitler Louis

Affiliations

Uzitem J. Undiandeye: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria
Bassey E. Inah: Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria
Obinna C. Godfrey: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Biochemistry, University of Calabar, Nigeria
Wilfred Emori: Sichuan University of Science and Engineering, Zigong, Sichuan 643000, China; Corresponding author.
Imojara Anna: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria
Bernard C. Okoro: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria
Terkumbur E. Gber: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Corresponding authors at: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria
Emmanuel U. Ejiofor: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemical Science, Clifford University, Owerinta, Abia State, Nigeria
Hitler Louis: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam-603103, Tamil Nadu, India; Corresponding authors at: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria

Journal volume & issue: Vol. 7
p. 100290

Abstract

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Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the body's immune defense—has captured increased interest from modern researchers. This study, investigate the possible antilymphoma characteristics of benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level of theory. This study aims to provide a comprehensive understanding of the electronic and spectroscopic behavior of benzo[1,2_d:4,5] bisthiazole (BBT), given the diverse range of applications for thiazole derivatives. We investigate the impact of solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, electronic features, and its interaction through molecular docking. Our findings reveal intriguing insights into BBT's reactivity, highlighting its enhanced reactivity in benzene with an energy gap of 4.6406 eV, while demonstrating greater stability in water with an energy gap of 4.6490 eV. Notably, the analysis of high-energy transitions reveals prevalent n-π* transitions, while some transitions, though absent in UV spectra due to their low oscillator strength, are also identified. The dominant transitions, constituting around 74.85 to 75.57% contribution, are characterized across various solvents, emphasizing their significance. Impressively, molecular docking underscores BBT's potential bioactivity against lymphoma, with a docking score of -6.3 kcal/mol. Moreover, the interaction analysis with 6TOF-BBT reveals favorable hydrogen bonding with essential amino acids, histidine (HIS: 116), and glycine (GLY:55), along the polypeptide chain A of the receptor. These hydrogen bonds are notably well-structured at bond distances of 2.75 Å and 2.99 Å, respectively, further elucidating BBT's unique interaction mechanisms.

Published in Chemical Physics Impact

ISSN: 2667-0224 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics; Science: Chemistry
Website: https://www.journals.elsevier.com/chemical-physics-impact/

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