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Indian Journal of Pharmaceutical Education and ResearchNOW IN
Article

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

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

  1. 1Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hail, Hail, SAUDI ARABIA.
  2. 2Department of Biology, College of Sciences, University of Hail, Hail, SAUDI ARABIA.
  3. 3Department of Preventive Dental Sciences, College of Dentistry, University of Hail, Hail, SAUDI ARABIA.
  4. 4Department of Radiology, College of Applied Medical Sciences, University of Hail, Hail, SAUDI ARABIA.
  5. 5Department of Clinical Nutrition, College of Applied Medicine, University of Hail, Hail, SAUDI ARABIA.
  6. 6Department of Pharmaceutical Chemistry, K.V.S.R. Siddhartha College of Pharmaceutical Sciences, Andhra Pradesh, INDIA.
  7. 7Department of Pharmaceutical Chemistry, N.B.S. Institute of Pharmacy, Ausa, Maharashtra, INDIA.

CORRESPONDENCE

Anupama Baratam

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

khushiazeez@yahoo.co.in

Received: 21-09-2022; Revised: 17-02-2023; Accepted: 28-03-2023.

Volume 57, Issue 2S · pp. s442–s452 · PUBLISHED 2023 · DOI: 10.5530/ijper.57.2s.52

View on IJPER original site ↗

ABSTRACT

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.

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    Unnisa, A., Kunduru, R. D., Jandrajupalli, S. B., Elamine, B. A., Banu, H., Baratam, A., & Khan, S. (2023). 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. Indian Journal of Pharmaceutical Education and Research, 57(2S), s442–s452. https://doi.org/10.5530/ijper.57.2s.52