Molecular Docking Q-SAR Studies of Benzimidazole as Antifungal Nucleus

Molecular Docking Q-SAR Studies of Benzimidazole as Antifungal Nucleus M. Vijey Aanandhi Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS) Chennai - 600117. Tamil Nadu, India. Anbhule Sachin J Research Scholar, Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS) Chennai - 600117. Tamil Nadu, India.

Benzimidazole and its derivatives are used in organic synthesis and vermicides or fungicides as they inhibit the action of certain microorganisms. The molecules to be analysed were aligned on an appropriate template, which is considered to be common substructure. The protein structure of PDB name along with their inhibitor was retrieved from RCSB Protein Data Bank (PDB entry code: 6T1O). The protein structure were subjected to energy minimization and charge calculation (AMBER7FF99), docking score of compounds on 6T1O PDB describe the ligand interaction. Virtual library of benzimidazoles derivatives to find lead structures to test against C. albicans. Twenty compounds were designed in which heterocyclic ring is substituted at NH group of Substituted ortho-phenylenediamine moiety while some compound also bearing chloro and nitro group on para position of aromatic ring.
4 29 2021 4 29 2021 2191 2194 10.52711/0974-360X.2021.00388 https://rjptonline.org/AbstractView.aspx?PID=2021-14-4-64 Walia R, Hedaitullah MD, Syeda F N., Khalid I and Lamba HS, “Benzimidazole derivatives – an overview”, International Journal of Research in Pharmacy and Chemistry, 2011; 1(3): 565-574. 10.1016/0960-894x(95)00001-a Wilde RG, Billheimer JT and Germain SJ, “Acyl-CoA: Cholesterol Acyltransferase (ACAT) inhibitors: Ureas bearing heterocyclic groups Bioisosteric for an imidazole”, Bioorganic and medicinal chemistry letters, 1995; 5(2): 197-172. Vogel Wolfgang H., Scholkens Berhward A., Drug Discovery and Evaluation; Pharmacological Assays, 2nd Edn , March 2002: 869-870. Ghangale G. R, Mahale Tushar and Jadhav N.D, “Evaluation of Antiulcer Activity of Ocimum Sanctum in Rats”, Veterinary World, December , 2009; 2(12): 465-466 Nitin Dubey and Nidhi Dubey, “Antiulcer Activity of a Traditional Pearl Preparation: Mukta Bhasm.” Research J. Pharm. and Tech..April.-June, 2009; 2(2): 287-290. G. Vinothaposhan and K. Sundar, “Anti-ulcer activity of Mimosa pudica leaves against gastric ulcer in rats”, Research Journal of Pharmaceutical, Biological and Chemical Sciences (RJPBCS), October – December, 2010; 1(4): 606-611 Dinesh Kumar Patidar , “Anti-Ulcer Activity of Aqueous Extract of Murraya Koenigii In Albino Rats”, International Journal of Pharma and Bio Sciences , Jan-Mar 2011; 2(1): 524-529 10.1023/a:1021917203966 Irini, A; Doytchinova; Darren R. Flower Edward Jenner Institute for Vaccine Research, Compton, Berkshire, U.K.; Journal of Computer-Aided Molecular Design. 2002; 16: 535–544. 10.1016/j.bmcl.2008.11.101 Giraud F, Guillon R, Logé C, Pagniez F, Picot C, Borgne ML, et al. Synthesis and structure-activity relationships of 2-phenyl-1-[pyridinyl- and piperidinylmethyl) amino] -3-(1H-1,2,4-triazol-1-yl) propan-2-ols as antifungal agents. Bioorgan Med Chem Lett. 2009; 19: 301–304. 10.1016/s0968-0896(03)00429-2 Masubuchi M, Ebiike H, Kawasaki KI, Sogabe S, Morikami K, Shiratori Y, et al. Synthesis and biological activities of benzofuran antifungal agents targeting fungal N-myristoyltransferase. Bioorgan Med Chem. 2003; 11: 4463–4478. 10.1016/s0924-8579(00)00258-2 Andriole VT. Current and future antifungal therapy: New targets for antifungal therapy. Int J Antimicrob Ag. 2000; 16: 317–321. 10.1016/S0924-8579(00)00221-1 De Pauw BE. New antifungal agents and preparations. Int J Antimicrob Ag. 2000; 16: 147–150. 10.1093/jac/44.2.151 Andriole VT. Current and future antifungal therapy: New targets for antifungal agents. J Antimicrob Chemoth. 1999; 44: 151–162. 10.1016/j.bmc.2005.01.014 Khalafi-Nezhad A, Soltani Rad MN, Mohabatkar H, Asrari Z, Hemmateenejad B. Design, synthesis, antibacterial and QSAR studies of benzimidazole and imidazole chloroaryloxyalkyl derivatives. Bioorgan Med Chem. 2005; 13: 1931–1938.