Comprehensive analysis of triazolothiadiazole derivative: From synthesis and crystal structure to quantum chemical and molecular simulation studies on JAK2 protein

Vinay Kumar, D. C. and Chethan, B. S. and Neetha, S. and Darshini Gowda and Shalini, V. and Lohith, T. N. and Rangappa, K. S. and Lokanath, N. K. (2026) Comprehensive analysis of triazolothiadiazole derivative: From synthesis and crystal structure to quantum chemical and molecular simulation studies on JAK2 protein. Journal of Molecular Structure, 1353. p. 144689. ISSN 1872-8014

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Official URL: https://doi.org/10.1016/j.molstruc.2025.144689

Abstract

In the present work, a triazolothiadiazole derivative 4-(3-(pyridin-4-yl)-7H-1,2,4triazolo3,4-b1,3,4thiadiazin-6-yl)phenol PTTP was synthesized and systematically investigated through experimental and computational approaches to establish the structural features and biological potential. The synthesized compound was characterized by standard spectroscopic techniques (LCMS, FT-IR, NMR, and UV–Vis), confirming the molecular frameworks. Single-crystal X-ray diffraction revealed that the crystal is stabilized by intermolecular interactions of the type C13B-H13B•••O1 (2.444 Å) and O1-H1•••N5B (1.949 Å). The influence of these non-covalent interactions was further examined using Hirshfeld surface analysis, providing a quantitative understanding of molecular packing contributions. Density functional theory (DFT) simulations at the B3LYP/6–311++G(d,p) level accurately predicted molecular geometry and matched experimental results. The HOMO-LUMO energy gap of the compound is 3.968 eV. The docking analysis between JAK2 inhibitors and PTTP compound showed docking score of -9.5 kcal/mol, indicating favorable binding affinity. The docking results were further validated through molecular dynamics (MD) simulations, which demonstrated the stability and dynamic behavior of the protein–ligand complexes under physiological conditions.

Item Type: Article
Uncontrolled Keywords: Triazolothiadiazole derivative, Single-crystal X-ray diffraction, Non-covalent interactions, Hirshfeld surface analysis, Density functional theory, Docking analysis, JAK2, Molecular dynamics simulations
Subjects: D Physical Science > Physics
Divisions: Department of > Institution of Excellence
Depositing User: C Swapna Library Assistant
Date Deposited: 17 Dec 2025 05:06
Last Modified: 17 Dec 2025 05:06
URI: http://eprints.uni-mysore.ac.in/id/eprint/18213

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