Molecular Dynamic and Docking Studies on Herbal Nanoemulgel Component's Stability and Interactions | [Abstract Book on International Conference on Life Sciences (ICLS-23) 11-12 May 22-23 • 2023]

Author(s):

1. Niamat Ullah: NPRL, Gomal Centre of Pharmaceutical Sciences, Faculty of Pharmacy, Gomal University D.I.Khan, KPK, Pakistan

2. Amanullah: Department of Chemistry, Qurtaba University, D.I.Khan Campus, D.I.Khan, Pakistan

3. Abdur Rehman: NPRL, Gomal Centre of Pharmaceutical Sciences, Faculty of Pharmacy, Gomal University D.I.Khan, KPK, Pakistan

4. Aqsa Obaid Qaisrani: Department of Chemistry, Qurtaba University, D.I.Khan Campus, D.I.Khan, Pakistan

5. Adnan Amin: NPRL, Gomal Centre of Pharmaceutical Sciences, Faculty of Pharmacy, Gomal University D.I.Khan, KPK, Pakistan

Abstract:

Bacterial biofilm in oral cavity are main reason for development of resistance that may lead to periodontitis and gingivitis. We formulated an edible essential oil based nanoemulgel for treatment of oral bacterial infections and efficacy, drug likeness, ADMET analysis and compatibility of nanoemulgel constituents was performed. Molecular docking was performed against transcriptional regulators 2XCT, 1JIJ, 2Q0J, 4M81 and 3QPI. Eugenol presented strong interaction with Asp73, His71, Asp178 followed by cinnamaldehyde (Ser273,His282) and cineol(Leu298). Finally Molecular dynamic studies revealed that the binding free energy of the mono-legend complex include carbopol-940 and Eugenol was -2.0 kcal/mol, Carbapol 940-Anisaldehyde binding free energy was -1.9 kcal/mol while that Carbapol940-EugenolAnisaldehyde complex was -3.4 kcal/mol. It was concluded that combination of clove: cinnamon essential oil formulation can be employed for preparation of nanoemulgel.

Page(s): 66-66

DOI: DOI not available

Published: Journal: Abstract Book on International Conference on Life Sciences (ICLS-23) 11-12 May 22-23, Volume: 0, Issue: 0, Year: 2023

Keywords:

molecular docking , Biofilms , Molecular dynamics , ADMET analysis , nanoemulgel

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