Inhibitory potential of Indole (1-azaindene) against α-amylase, human maltase-glucoamylase, Dipeptidyl peptidase-4 (DPP-4) and Peroxisome proliferator-activated receptor γ (PPARγ): Molecular Docking, Drug-likeness Prediction, ADMET Prediction and structural elucidation using DFT and Multiwfn

Inhibitory potential of Indole (1-azaindene) against α-amylase, human maltase-glucoamylase, Dipeptidyl peptidase-4 (DPP-4) and Peroxisome proliferator-activated receptor γ (PPARγ): Molecular Docking, Drug-likeness Prediction, ADMET Prediction and structural elucidation using DFT and Multiwfn | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Inhibitory potential of Indole (1-azaindene) against α-amylase, human maltase-glucoamylase, Dipeptidyl peptidase-4 (DPP-4) and Peroxisome proliferator-activated receptor γ (PPARγ): Molecular Docking, Drug-likeness Prediction, ADMET Prediction and structural elucidation using DFT and Multiwfn Mary Lalmuankimi, Zodinpuia Pachuau, B Moiphen Phom, Zoramthara Khiangte, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9576146/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 4 You are reading this latest preprint version Abstract 1H-Indole is a biologically significant heterocyclic compound with a variety of pharmacological characteristics. Its derivatives have captivated the attention and made several chemists attempt to decipher the biological and chemical properties of the structured compound. Their fascinating biological potential led to the study of the main core structure, i.e., 1H-Indole. In this present study, molecular docking is conducted and systematically investigates our compound against key diabetic target proteins, including α-amylase, human maltase-glucoamylase, DPP-4, and PPARγ. The ADME properties reveal that it is drug-like, for it follows the Lipinski rule. Structural optimisation and electronic property analysis were carried out using the B3LYP/6-31G++** level of theory. The calculated geometrical parameters and vibrational frequencies closely match the reported experimental data. TD-DFT calculations are employed for UV-Visible spectral analysis, and NMR, MEP, NBO, Mulliken charge, and natural population analyses are also performed. Furthermore, topological analyses, including ELF, LOL, RDG, TDOS, and OPDOS analysis, are conducted using Multiwfn to elucidate electronic characteristics and reactive sites. Overall, the findings suggest that indole possesses an inhibitory potential and may progress in the discovery of novel antidiabetic agents with further structural modification. Indole molecular docking ADMET DFT Anti-diabetic agent Full Text Additional Declarations No competing interests reported. Supplementary Files SupportingInformation.docx Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 13 May, 2026 Editor assigned by journal 08 May, 2026 Submission checks completed at journal 08 May, 2026 First submitted to journal 30 Apr, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-9576146","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":635132268,"identity":"096b1f8e-dcdc-416d-a28e-edee4d7c133d","order_by":0,"name":"Mary 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