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@article{206966,
        author = {Jagdish Navnath Ghotekar and Dr. Yogeshwar Rajaram Baste and Mayur Bhaskar Kute and Dr. Balasaheb Pandharinath Pagar},
        title = {In Silico Investigation of 5-Substituted 1H-Tetrazole Derivatives: Molecular Docking, PASS Analysis, and Toxicity Prediction},
        journal = {International Journal of Innovative Research in Technology},
        year = {2026},
        volume = {13},
        number = {2},
        pages = {4461-4470},
        issn = {2349-6002},
        url = {https://ijirt.org/article?manuscript=206966},
        abstract = {As considering importance of 5-substituted 1H-tetrazole derivatives which is class of nitrogen rich heterocyclic compounds for their biological and pharmaceutical applications. In the present study we focused to investigate the in silico biological activities of selected 5-substituted 1H-tetrazole derivatives obtained using hydrothermally synthesized Cu- doped indium Oxide as an efficient heterogeneous catalyst. The catalyst was synthesized using hydrothermal method and characterized using various tools and found excellent morphology with orthorhombic having particle size 16.31 nm (matches with JCPDS card No. - 73-1592), while the BET analysis proves the surface area 183720 cm2 g-1. The main objective of this work is to evaluate the interaction of synthesized derivatives with selected biological targets and to predict their pharmacological activities through computational approach. Molecular docking studies were performed by the use of CB Dock-2 to find the binding affinity and interaction of ligand with targeted proteins of antioxidant enzyme, anti-inflammatory enzyme, and anti-cancer protein. In addition to this prediction of activity spectra for substances (PASS) was studied to find possible biological activities and toxicity of synthesized derivatives which is based on their structural features. The combined molecular docking and PASS analysis supports their candidacy for further in vitro and in vivo biological evaluation, Prediction of Toxicity, LD50 calculation which highlighting the significance of Cu-doped indium oxide–assisted synthesis in developing biologically relevant heterocyclic compounds.},
        keywords = {Hydrothermal Synthesis; Heterogeneous catalysis; Tetrazole; Molecular Docking; PASS, Toxicity Prediction, LD50.},
        month = {July},
        }