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Published on:May 2023
Indian Journal of Pharmaceutical Education and Research, 2023; 57(2s):s442-s452.
Original Article | doi:10.5530/ijper.57.2s.52

Molecular Docking and in vitro Enzyme Assay of Bioactive Compound Isolated from Rhus tripartite Collected from Hail Region of Saudi Arabia as Potential Anti-Diabetic Agent

Authors and affiliation (s):

Aziz Unnisa1, Rama Devi Kunduru2, Suresh Babu Jandrajupalli3, Badria Awad Elamine4, Humerah Banu5, Anupama Baratam6,*, Sharukh Khan7

1Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hail, Hail, SAUDI ARABIA.

2Department of Biology, College of Sciences, University of Hail, Hail, SAUDI ARABIA.

3Department of Preventive Dental Sciences, College of Dentistry, University of Hail, SAUDI ARABIA.

4Department of Radiology, College of Applied Medical Sciences, University of Hail, Hail, SAUDI ARABIA.

5Department of Clinical Nutrition, College of Applied Medicine, University of Hail, Hail, SAUDI ARABIA.

6Department of Pharmaceutical Chemistry, K.V.S.R. Siddhartha College of Pharmaceutical Sciences, Andhra Pradesh, INDIA.

7Department of Pharmaceutical Chemistry, N.B.S. Institute of Pharmacy, Ausa, Maharashtra, INDIA.


Aim: In the present investigation, we have studied the inhibitory potential of a bioactive compound isolated from Rhus tripartite on Glucokinase (GK), Dipeptidyl Peptidase-IV (DPP-IV), alpha-glucosidase, and alpha-amylase enzymes. Materials and Methods: The plant leaves were subjected to Soxhlet extraction followed by qualitative phytochemical screening and the separation of active constituents by applying column chromatography. The obtained fraction was subjected to spectral analysis to identify the compound. Molecular docking followed by in vitro enzyme assays were used to study the inhibitory effect of the isolated compound. Results: The plant leaves were used for the extraction, and the identified compound was S-benzo[d]oxazol-2-yl 2-(piperazine-1-yl)ethanethioate, confirmed by spectral analysis. From in-silico ADMET analysis, the isolated compound displayed most drug-likeness features, and in molecular docking studies, it has developed many crucial hydrogen bonding and hydrophobic interactions with enzymes (PDB IDs: 1V4S, 2P8S, 3BAX, and 3WY2). An in vitro enzyme assay validated the virtual screening results of isolated compounds. Isolated compound at 250 μgm/ mL displayed 96.29±2.56, 89.23±2.1, 72.72±0.75, and 69.76±0.85% activity against GK, DPP-IV, alpha-amylase, and alpha-glucosidase enzymes, respectively. Conclusion: Our study concluded that DM could be treated using an isolated compound after further in-vivo and in-vitro studies.

Keywords: DPP-IV, in-vitro, Rhus tripartite, Isolation, Characterization.



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The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.


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