High Throughput Virtual Screening for Pharmacokinetics and Molecular Docking for the Phyto Constituents as Antidiabetic Agents in Boswellia scara Using SWISS ADME and mcule

Authors

  • Arwa Rashid Said Al Majrafi Department of Pharmacy, University of Technology and Applied Sciences, Al-Khuwair, Muscat, Sultanate of Oman
  • Maryam Hamed Salim Hamad Al Muqarshi Department of Pharmacy, University of Technology and Applied Sciences, Al-Khuwair, Muscat, Sultanate of Oman
  • Malak Nasser Hamdan Najim Al Rashdi Department of Pharmacy, University of Technology and Applied Sciences, Al-Khuwair, Muscat, Sultanate of Oman
  • Manar Saleem Salim Al Hinai Department of Pharmacy, University of Technology and Applied Sciences, Al-Khuwair, Muscat, Sultanate of Oman
  • Mahammad Ishaq Beludari Department of Pharmacy, University of Technology and Applied Sciences, Al-Khuwair, Muscat, Sultanate of Oman

DOI:

https://doi.org/10.26452/fjphs.v2i4.313

Abstract

An objective of a current project had been to analyze cellular docking studies for anti-diabetic activity and pharmacokinetics studies of phytocompounds reported in Boswellia scara (commonly known as Luban Plant in Oman) using SWISS ADME and mcule software. Peroxisomes proliferator-activated receptor gama (PPAR-?) agonists were also advantageous within management of diabetes through trying to stimulate sensitivity to insulin as well as antagonizing hepatocyte glycogen synthesis. In the current research work aims to research a PPAR- ? agonist property like phytocompounds from the Boswellia scara(BS) use of a kind in-silico strategy. Docking studies like BSon human PPAR-? protein database has been resolute by whilst online available free softwares SWISS ADME and mcule but also comparison as for glibenclamide an identified agonist like PPAR-?. PK of all the drugs reveals that, they were not well absorbed through GI tract, however, due to their high lipophilic character all the phytochemicals cross Blood brain barrier (BBB) except ?-caryophyllene. Docking studies recommended that, Limonene had enough better fitness start scoring like -6.3 kcal/mole, however it was less compared to standard drug glibenclamide, -9.4. It was satisfied Swiss ADME and mcule features and displayed encouraging ‘simulation results. Advanced plots obtained by docking studies analyze predicted stability like proposed protein-ligand complex. However, as the docking scores are less for BS compared with standard drug glibenclamide, we propose that BS may have a mild anti-diabetic activity. Hands on wet laboratory validation is warranted.

Keywords:

Boswellia scara, SWISS ADME, mcule, Software, Diabetes and PPAR-?

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Published

2022-09-14

How to Cite

Arwa Rashid Said Al Majrafi, Maryam Hamed Salim Hamad Al Muqarshi, Malak Nasser Hamdan Najim Al Rashdi, Manar Saleem Salim Al Hinai, & Mahammad Ishaq Beludari. (2022). High Throughput Virtual Screening for Pharmacokinetics and Molecular Docking for the Phyto Constituents as Antidiabetic Agents in Boswellia scara Using SWISS ADME and mcule. Future Journal of Pharmaceuticals and Health Sciences, 2(4), 276–282. https://doi.org/10.26452/fjphs.v2i4.313

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Original Articles