In silico molecular docking analysis and ADME prediction of cow urine derived 1-heneicosanol against some bacterial proteins


Short Communications | Published:

Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
Website:www.vegetosindia.org
Pub Email: contact@vegetosindia.org
Doi: 10.1007/s42535-023-00587-4
First Page: 426
Last Page: 432
Views: 591


Keywords: Molecular docking, ADME, 1-Heneicosanol


Abstract


The continuously increasing drug resistance necessitate the search for new antibacterial drugs by exploiting natural resources. The lack of awareness and indiscriminate use of antibiotics are one of the major causes of the development of drug resistance. The present study was undertaken to evaluate the potential of a bioactive compound, 1-heneicosanol against selected pathogenic bacterial protein. In-silico molecular docking of 1-heneicosanol was carried out against four bacterial proteins viz., T3SS ATPases, SpA, PrfA and PelB. The results revealed considerable binding affinity to target proteins. Docking score of 1-heneicosanol against S. aureus was − 4.4 kcal/mol and − 4.3 kcal/mol, − 4.2 kcal/mol and − 3.9 kcal/mol against L. monocytogenes, P. aeruginosa and E. coli, respectively. Further, 1-heneicosanol was also investigated for ADME and drug likeness properties. The compound showed acceptable ADME profile and also followed Lipinski rule of five. The outcome of this study suggests that 1-heneicosanol could be considered as a potential antibacterial agent of animal origin which can reduce the risk of drug resistance.


Molecular docking, ADME, 1-Heneicosanol


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Acknowledgements


The authors to acknowledge the Head, Department of Botany and Microbiology, Gurukula Kangri (Deemed to be University), Haridwar for providing supporting facilities.


Author Information


Nautiyal Vipin
Department of Botany and Microbiology, Gurukula Kangri (Deemed to be University), Haridwar, India
Nautiyalvipi1992@gmail.com