Title: ADMET analysis and molecular docking of phytocompounds of Magnolia champaca leaf essential oil as potential inhibitors of α-Glucosidase, Estrogen Receptor-α, TNF-α, and Xanthine Oxidase

Authors: Chiranjibi Sahoo; Ananya Nayak; Ayushman Gadnayak; Sudipta Jena; Asit Ray; Pratap Chandra Panda; Sanghamitra Nayak; Ambika Sahoo

Addresses: Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India ' Centre for Biotechnology, School of Pharmaceutical Sciences, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, 751003, Odisha, India

Abstract: Magnolia champaca extracts have various pharmacological properties like antifertility, antibacterial, anti-inflammatory, and antioxidant activities. However, the pharmacological activities of Magnolia champaca leaf essential oils are still unknown. This study aimed to examine the antidiabetic, antifertility, anti-inflammatory, and antioxidant properties of the phytoconstituents of MCLEO using computational biological approaches. After analysing 65 compounds, 28 satisfied ADMET properties and were selected for molecular docking to provide mechanistic insights into α-Glucosidase, Estrogen Receptor-α, Tumour Necrosis Factor- α, and Xanthine Oxidase inhibition. Crystallographic structures with PDB ID: 8D43, 1R5K, 5MU8, and 2CKJ of α-G, ER-α, TNF-α, and XO, respectively were used as models for molecular docking. The result showed that cis-Muurola-3,5-diene and Selin-11-en-4-α-ol showed docking scores of -8.489 and -9.146 against α-G and ER-α, respectively. δ-Cadinene showed docking scores of -7.951 and -8.268 against TNF-α and XO. This is the first in silico study to discover prospective bioactive compounds from MCLEO which could be useful in developing novel and effective medications.

Keywords: Magnolia champaca; Michelia champaca; antidiabetic; antifertility; anti-inflammatory; antioxidant; ADMET analysis; molecular docking.

DOI: 10.1504/IJCBDD.2025.146186

International Journal of Computational Biology and Drug Design, 2025 Vol.16 No.3, pp.253 - 280

Received: 17 Oct 2023
Accepted: 23 Aug 2024
Published online: 09 May 2025 *

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