Insilico Study of Surfactants Used in Formulation Development as Permeation Glycoprotein Inhibitor Potential

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Published: May 29, 2023
Keywords:
Molecular docking Schrodinger P-gp inhibition Insilico

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Eknath D. Ahire
Department of Pharmaceutics, METs, Institute of Pharmacy, Bhujbal Knowledge City, Adgoan, Affiliated to Savitribai Phule Pune University, Nashik-03, Maharashtra, India - 422003
Sanjay J. Kshirsagar
Department of Pharmaceutics, METs, Institute of Pharmacy, Bhujbal Knowledge City, Adgoan, Affiliated to Savitribai Phule Pune University, Nashik-03, Maharashtra, India - 422003

Abstract

INTRODUCTION: Microbial multidrug resistance (MDR) has become one of the key treatments in many medication regimens throughout the past few decades. The pharmaceutical industry, the animal husbandry industry, and the agriculture industry have all been somewhat impacted as a result of this phenomenon.
MATERIAL AND METHODS: The molecular docking studies with specified ligands were carried out using the Schrodinger Maestro 9.1 software programme. Protein preparation wizard was used to prepare the selected receptors.
RESULTS: The docking simulations revealed the unusual importance of numerous elements in the protein ligand interaction profile, such as hydrogen bonds, lipophilic contacts, metal interactions, pi-pi interaction, and pi-cation interaction. Scoring functions are quick approximation mathematical algorithms used in computational chemistry and molecular modeling to predict the intensity of non-covalent contact between two molecules after they have been docked.
CONCLUSION: The findings of this study may aid in understanding the molecular mechanism of these excipients' possible P-gp inhibitory activity. The current findings will be validated further by formulation development with any P-gp substrate drug molecule, as well as in vitro and in vivo studies for ultimate confirmation.

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How to Cite
Eknath D. Ahire, & Sanjay J. Kshirsagar. (2023). Insilico Study of Surfactants Used in Formulation Development as Permeation Glycoprotein Inhibitor Potential. Journal of Coastal Life Medicine, 11(2), 644–652. Retrieved from https://www.jclmm.com/index.php/journal/article/view/1060
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Vol. 11: Number 2, 2023
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Articles

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