Title: Molecular docking and pharmacophore modelling of phytoconstituents of vaccinium secundiflorum for antidiabetic and antioxidant activity

Authors: Jainey Puthenveettil James; Afiya Abdul Aziz; Dhanya Krishnan; Pankaj Kumar; Abhishek Kumar

Addresses: Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Nitte (Deemed to be University), Deralakatte, Mangaluru-575018, Karnataka, India ' Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Nitte (Deemed to be University), Deralakatte, Mangaluru-575018, Karnataka, India ' Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Nitte (Deemed to be University), Deralakatte, Mangaluru-575018, Karnataka, India ' Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Nitte (Deemed to be University), Deralakatte, Mangaluru-575018, Karnataka, India ' Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Nitte (Deemed to be University), Deralakatte, Mangaluru-575018, Karnataka, India

Abstract: Vaccinium secundiflorum of the Ericaceae family, a shrub in Madagascar, is used by the localities to treat diabetes mellitus. The study's aim was to determine the binding interactions of the thirty phytoconstituents with the proteins, 4GQQ and 1HD2, to assess their antidiabetic and antioxidant activities, respectively. In silico approaches by Schrödinger software carried the molecular docking, and pharmacophore modelling to reveal the molecular interactions and features responsible for the biological activities. Quinic acid and hyperoside are the well-interacted phytochemicals compared with their protein co-crystals and proven to be potent alpha-amylase and human peroxiredoxin enzyme inhibitory agents. Pharmacophore modelling highlighted hydrogen bond as an inevitable interaction, and ADMET studies have listed the physicochemical and drug likeness properties under research. Thus, these results point out the potential of these phytoconstituents as a lead molecule which requires further structural modification to prove more efficacious as antidiabetic and antioxidant agents.

Keywords: phytoconstituents; molecular docking; pharmacophore modeling; ADMET; antidiabetic; vaccinium secundiflorum.

DOI: 10.1504/IJCBDD.2021.120122

International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.5, pp.315 - 342

Received: 25 Mar 2021
Accepted: 14 Jun 2021
Published online: 07 Jan 2022 *

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