Computational and Experimental studies and biological activity prediction on Octrizole- an insight into antidiabetic activity.
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2025
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| _version_ | 1866902182019727360 |
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| author | Dona Benny A. Anuradha Johanan Christian Prasana |
| author_facet | Dona Benny A. Anuradha Johanan Christian Prasana |
| contents | <p>Octrizole, a heterocyclic aromatic compound was computationally investigated in this work and computational techniques were chosen considering their efficiency and low cost. Density Functional Theory approach with the basis set B3LYP was employed. A minimum energy structure is obtained. Structure interpretation of the chosen compound was carried out using molecular geometry, Vibrational analysis (theoretical and experimental) and NMR analysis. Stability and reactivity prediction of Octrizole were done using UV analysis and FMO studies. Global parameters provided insights into the electronic properties as well. MEP map presents the reactive sites and possible interactions. NLO properties of the chosen compound were calculated. Topological studies (ELF and LOL) are also done. Molecular interactions were identified in the RDG plot and atomic charges present in the title compound were studied. Pharmacological studies were carried out to study the drug-like properties which are also compared with the standard drug Metformin. Ramachandran plot of proteins identified the protein stability. Molecular docking studies on Octrizole were employed to study the protein ligand interactions and the title compound exhibits a better interaction than the standard drug. Theoretical findings predict that Octrizole might be a potential compound to treat Diabetics.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15689637 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Computational and Experimental studies and biological activity prediction on Octrizole- an insight into antidiabetic activity. Dona Benny A. Anuradha Johanan Christian Prasana <p>Octrizole, a heterocyclic aromatic compound was computationally investigated in this work and computational techniques were chosen considering their efficiency and low cost. Density Functional Theory approach with the basis set B3LYP was employed. A minimum energy structure is obtained. Structure interpretation of the chosen compound was carried out using molecular geometry, Vibrational analysis (theoretical and experimental) and NMR analysis. Stability and reactivity prediction of Octrizole were done using UV analysis and FMO studies. Global parameters provided insights into the electronic properties as well. MEP map presents the reactive sites and possible interactions. NLO properties of the chosen compound were calculated. Topological studies (ELF and LOL) are also done. Molecular interactions were identified in the RDG plot and atomic charges present in the title compound were studied. Pharmacological studies were carried out to study the drug-like properties which are also compared with the standard drug Metformin. Ramachandran plot of proteins identified the protein stability. Molecular docking studies on Octrizole were employed to study the protein ligand interactions and the title compound exhibits a better interaction than the standard drug. Theoretical findings predict that Octrizole might be a potential compound to treat Diabetics.</p> |
| title | Computational and Experimental studies and biological activity prediction on Octrizole- an insight into antidiabetic activity. |
| url | https://doi.org/10.5281/zenodo.15689637 |