1. Exploring Plant-Derived Bioactive Compounds in Olea Europaea L. Leaves as Potent Inhibitors of PTP-1B Using an In silico Approach.
- Author
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Deshpande, N. Shridhar, Wagh, Shrutesh, Sharma, Abhishek Prakash, Ramesh, Amgoth, Mahindra, Lavanya, Moksha, B. S., Divyashree, Disha, Dixit, Sheshagiri R., Singh, Deepshikha, Bidye, Durgesh Paresh, and Revanasiddappa, B. C.
- Abstract
In this study, we focus on exploring the medicinal potential of Olea Europaea L., a commonly used plant with diverse indigenous medicinal applications. The main aim is to identify promising phytoconstituents from Olea Europaea L. leaves that can act as inhibitors for the PTP-1B target, utilizing an in silico approach. The phytoconstituents were sourced from the IMMPAT database, and molecular docking was employed to assess their binding affinities. The docking results revealed that rutin (−10.05 kcal/mol) and quercetin (−8.28 kcal/mol) displayed the highest binding scores against PTP-1B, outperforming reference compounds. Furthermore, MM-GBSA calculations indicated favorable free binding energy. To ensure stability, 200 ns Molecular Dynamics simulations were conducted on the 2QBS-Rutin complex. The results revealed that the 2QBS-Rutin complex showed stable conformation throughout the simulation, maintaining consistency with RMSD values below 1 Å. This study highlights rutin and quercetin as promising phytoconstituents from Olea Europaea L. leaves, demonstrating potent-binding affinities against PTP-1B inhibitors. In this current study, the phytoconstituents of Olea Europaea L, leaves were screened against PTP-1B inhibitory activity by in-silico approach. ADMET properties of the phytoconstituents were found to be acceptable and MM-GBSA calculations showed favourable free binding energy. The phytoconstituents Rutin and Quercetin were emerged as promising hit molecules from Olea Europaea L leaves, showing potential binding affinities against PTP-1B inhibitors. In silico analyses were predicted for all the phytoconstituents in order to assess safety and efficacy under the various models revealing promising results. Molecular Dynamics simulations were conducted for 200 ns on the ligand-protein complexes and found to be stable through out the simulation period. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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