Bacterial network construction and molecular docking approach to study interaction of Myristica fragrans on Acne infections: Molecular docking approach to study interaction of Myristica fragrans

Amruta Balekundri; Eknath D Ahire

doi:10.54844/cai.2023.0326

Authors

Amruta Balekundri Department of Pharmacognosy, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Karnataka, India
Eknath D Ahire MET’s Institute of Pharmacy, BKC, Affiliated to Savitribai Phule Pune University, Adgaon Nashik, Maharashtra, India- 422003

DOI:

https://doi.org/10.54844/cai.2023.0326

Keywords:

Acne; network pharmacology; molecular docking

Abstract

Acne vulgaris is a very common bacterial infection caused. Herbal remedies have always give a positive response in treatment of various disease in disorders. The present study works on predicting the probable interactions between the Myristica fragrans bioactives with the bacterial targets via network pharmacology and docking techniques. The bio-actives and disease targets were obtained from open databases and literature review. Protein and pathway enrichment analysis was done by utilizing metascape and STRING tool. Cytoscape tool were utilized for construction of network. The compounds were further assessed using molsoft tools and docking was done using auto-dock tools. The potential bio-actives were selected further the network construction gave insights on the highest degree values. The targets with highest interactions were docked and the complex which showed good binding was selected. It was found that Stigmasterol and Campesterol have the highest potential and can be considered as hit compounds for further studies too.

Author Biographies

Amruta Balekundri, Department of Pharmacognosy, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Karnataka, India

Department of Pharmacognosy, KLE College of Pharmacy, Belagavi, KLE Academy of Higher Education and Research, Karnataka, India - 590010

Eknath D Ahire, MET’s Institute of Pharmacy, BKC, Affiliated to Savitribai Phule Pune University, Adgaon Nashik, Maharashtra, India- 422003

Prof. Eknath D. Ahire Currently working as an Assistant Professor in the Department of Pharmaceutics at MET’s, Institute of Pharmacy, Bhujbal Knowledge City, Adgoan, Nashik Affiliated to Savitribai Phule Pune University, Pune. He has obtained his graduation (B. Pharm) degree from Savitribai Phule Pune University. He obtained his master’s degree (M. S. Pharm) in Pharmaceutics from the National Institute of Pharmaceutical Education and Research-Ahmedabad (NIPER-A). He was recognized as NFST Ph.D. scholar by govt. of India.

He has a total of 5 + years of experience in academics and industry as Formulation Scientist II at Torrent Research Centre – Gandhinagar, Gujrat. He is working as a Reviewer for several reputed international journals like “Pharmaceutical Development and technology” (Taylor and Francis), “International Journal of Applied Nanotechnology Research (IJANR) (IGI Global), and many more. He is an Editorial Advisory Board Member at Acta Scientific, an Open Access Journal. He has more than 20 Publications (Research, Review, and Book chapters) published in different National and International reputed indexed journals with one textbook. He has participated and attended several National and International conferences and workshops. He has worked on Nanotechnology-based Drug Delivery Systems and Novel Drug Delivery Systems.