Molecular Docking as a Method to Identify Prospective Compounds from
Ocimum sanctum with Anti-candidal Properties

Nidhi      Rani; Randhir      Singh

doi:10.2174/0115734080289478240319094430

Abstract

Background: To search for antifungal bioactive molecules from Ocimum sanctum, we used a molecular docking approach to identify the natural compound responsible for the property with a specific target. Our goal is to identify the potential antifungal compounds based on computational screening from reported chemical constituents of Tulsi as potential inhibitors of 14α- demethylase.

Methods: Molecular docking was performed using Molergo Virtual docker software and validated based on the Root Mean Square Deviation (RMSD) value.

Results: The compounds were docked to the pocket of the enzyme, and the docking results depicted that only oxygenated compounds were important for an antifungal profile with a good docking score and interaction with the enzyme molecule.

Conclusion: The results suggest the availability of significant compounds with high potential for antifungal properties from O. sanctum. This suggests isolating these compounds for further lead identification to develop new antifungal compounds with specific targets.

Keywords: 14α-demethylase, anti-candidal, antifungal, Ocimum sanctum, docking, tulsi.

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[1]
Information on EC 11414154 - sterol 14alpha-demethylase Available from: https://www.brenda-enzymes.org/enzyme.php?ecno= 1.14.14.154.

[2]
Khan ZK, Jain P. Antifungal agents and immunomodulators in systemic mycoses. Indian J Chest Dis Allied Sci  2000; 42(4): 345-55.
 [PMID: 15597684]

[3]
Thiel DHV, George M, Moore CM. Fungal Infections: Their diagnosis and treatment in transplant recipients. Int J Hepatol  2012; 2012: 106923.
 [http://dx.doi.org/10.1155/2012/106923]

[4]
Rani N, Kumar P, Singh R, Sharma A. Molecular Docking evaluation of imidazole analogues as potent C. albicans 14α-demethylase inhibitors. Curr Computeraided Drug Des  2015; 11(1): 8-20.
 [http://dx.doi.org/10.2174/1573409911666150617113645] [PMID: 26081558]

[5]
Rani N, Kumar P, Singh R. Molecular modeling studies of halogenated imidazoles against 14α- Demethylase from Candida Albicans for treating fungal infections. Infect Disord Drug Targets  2020; 20(2): 208-22.
 [http://dx.doi.org/10.2174/1871526519666181130101054] [PMID: 30499421]

[6]
Verma S. Chemical constituents and pharmacological action of Ocimum sanctum (Indian holy basil-Tulsi). J Phytopharma  2016; 5(5): 205-7.
 [http://dx.doi.org/10.31254/phyto.2016.5507]

[7]
Pattanayak P, Behera P, Das D, Panda S. Ocimum sanctum Linn. A reservoir plant for therapeutic applications: An overview. Pharmacogn Rev  2010; 4(7): 95-105.
 [http://dx.doi.org/10.4103/0973-7847.65323] [PMID: 22228948]

[8]
Bhattacharjya D, Adhikari S, Biswas A, Bhuimali A, Ghosh B, Saha S. Ocimum phytochemicals and their potential impact on human health Phyochemicals in Human Health 2019.
 [http://dx.doi.org/10.5772/intechopen.88555]

[9]
Thomsen R, Christensen MH. MolDock: A new technique for high-accuracy molecular docking. J Med Chem  2006; 49(11): 3315-21.
 [http://dx.doi.org/10.1021/jm051197e] [PMID: 16722650]

[10]
Free chemical drawing software for students | chemsketch 2006. Available from: [https://www.acdlabs.com/resources/freechemistry-software-apps/chemsketch-freeware/]

[11]
Podust LM, Poulos TL, Waterman MR. Crystal structure of cytochrome P450 14alpha -sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors. Proc Natl Acad Sci  2001; 98(6): 3068-73.
 [http://dx.doi.org/10.1073/pnas.061562898]

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DOI https://dx.doi.org/10.2174/0115734080289478240319094430	Print ISSN 1573-4080
Publisher Name Bentham Science Publisher	Online ISSN 1875-6662

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Molecular Docking as a Method to Identify Prospective Compounds from Ocimum sanctum with Anti-candidal Properties

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