In silico analysis for predicting fatty acids of black cumin oil as inhibitors of P-glycoprotein

4^th International Conference on Medicinal Chemistry & Computer Aided Drug Designing

November 02-04, 2015 Atlanta, USA

Babar Ali1, 2, Qazi Mohd Sajid Jamal1, Showkat R Mir2, Saiba Shams3, Mohd Rashid1, Naser A Al-Wabel1 and Mohamamd A Kamal4

1Buraydah Colleges, Kingdom of Saudi Arabia 2Jamia Hamdard, India 3Siddhartha Institute of Pharmacy, India 4King Abdulaziz University, Kingdom of Saudi Arabia

Posters-Accepted Abstracts: Med chem

Abstract :

Background: Black cumin oil is obtained from the seeds of Nigella sativa L. which belongs to family Ranunculaceae. Seeds oil has been reported to possess anti-tumour, antioxidant, antibacterial, anti-inflammatory, poglycaemic, central nervous system depressant, antioxidant and immuno-stimulatory activities. These bioactivities have been attributed to the fixed oil, volatile oil, or their components. Seed oil consisted of 15 saturated fatty acids (17%) and 17 unsaturated fatty acids (82.9%). Long chain fatty acids and medium chain fatty acids have been reported to increase oral bioavailability of peptides, antibiotics and other important therapeutic agents. In earlier study, permeation enhancement and bio-enhancement of drugs has been done with black cumin oil. Objective: In order to recognize the mechanism of binding of fatty acids to P-gp, linoleic acid, oleic acid, margaric acid, cis-11, 14-eicosadienoic acid and stearic acid were selected for in silico studies which were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. Materials & Methods: Template search with Blast and HHBlits has been performed against the SWISS-MODEL template library (SMTL). The target sequence was searched with BLAST against the primary amino acid sequence of P-glycoprotein from Rattus norvegicus. Results: The amount of energy needed by linoleic acid, oliec acid, eicosadeinoic acid, margaric acid and stearic acid to bind with P-gp was found to be -10.60, -10.48, -9.95, -11.92 and -10.37 kcal/mol, respectively. The obtained data supports that all the selected fatty acids have contributed to inhibit P-gp activity thereby enhance the bioavailability of drugs. Conclusion: This study plays a significant role in finding hotspots in P-gp and may offer further scope of designing potent and specific inhibitors of P-gp.

Biography :

Email: babarasifpharma@gmail.com