• Haseen Ahmad Department of Biotechnology, Graphic Era University. Dehradun, Uttarakhand
  • Payal Gupta Department of Biotechnology, Graphic Era University. Dehradun, Uttarakhand
  • Neema Tufchi Department of Biotechnology, Graphic Era University. Dehradun, Uttarakhand
  • Kumud Pant Department of Biotechnology, Graphic Era University. Dehradun, Uttarakhand
  • Navin Kumar Department of Biotechnology, Graphic Era University. Dehradun, Uttarakhand


Objective: Candida-associated mortality rate is increased worldwide in past few years due to increased resistance to available antifungal agents,
where Candida glabrata has emerged as one of the most upcoming pathogens. To combat the Candida infection, new drug molecule is required. Hence,
we have studied the antifungal potential of some FDA-approved drug by in silico tools against Cch1, membrane Ca
channel protein of C. glabrata.
Methods: The 3D structure of Cch1 was predicted by Swiss modeling tool. Secondary structure was predicted by Sopma software. The docking of
FDA-approved drugs with C. glabrata Cch1 was done by iGemdock and Hex software separately.
Results: We have tested total nine drugs against Cch1. Amlodipin besylate exhibited best binding energy (–372.16 kcal/mol and –185 kcal/mol for
iGemdock and Hex, respectively) followed by Artesunate (–266.97 kcal/mol and –164.6 kcal/mol), Etazolate –244.35 kcal/mol and –163.9 kcal/mol).
Conclusion: Amlodipin besylate has the best antifungal properties and could be used as drug after further in vitro and in vivo studies. It can be directly
come in practice since its toxicological testing has already been done.
Keywords: Candida glabrata, CCH1, Calcium channel, Docking, Drug repurposing.

Author Biography

Navin Kumar, Department of Biotechnology, Graphic Era University. Dehradun, Uttarakhand
Assistant Professor, Department of Biotechnology, Graphic Era Unievrsity.


1. Deorukhkar SC, Saini S, Mathew S. Virulence factors contributing
to pathogenicity of candida tropicalis and its antifungal susceptibility
profile. Int J Microbiol 2014;2014:456878.
2. Delaloye J, Calandra T. Invasive candidiasis as a cause of sepsis in the
critically ill patient. Virulence 2014;5(1):161-9.
3. Antibiotic resistance threats in the United States. (2013). U. S.
Department of Health and Human Services, Centers for Disease Control
and Prevention. Available from:
4. Stylianou M, Kulesskiy E, Lopes JP, Granlund M, Wennerberg K,
Urban CF. Antifungal application of nonantifungal drugs. Antimicrob
Agents Chemother 2014;58(2):1055-62.
5. Pahwa N, Kumar R, Nirkhiwale S, Bandi A. Species distribution and
drug susceptibility of Candida in clinical isolates from a tertiary care
centre at Indore. Indian J Med Microbiol 2014;32(1):44-8.
6. Yapar N. Epidemiology and risk factors for invasive candidiasis. Ther
Clin Risk Manag 2014;10:95-105.
7. Kaur R, Goyal R, Dhakad MS, Bhalla P, Kumar R. Epidemiology and
virulence determinants including biofilm profile of Candida infections
in an ICU in a tertiary hospital in India. J Mycol 2014;2014:1-8.
Available from:
8. Belardetti F, Zamponi GW. Calcium channels as therapeutic targets.
WIREs Membr Transp Signal 2012;1:433-51. Available from: http://
9. Kaur R, Castaño I, Cormack BP. Functional genomic analysis of
fluconazole susceptibility in the pathogenic yeast Candida glabrata:
Roles of calcium signaling and mitochondria. Antimicrob Agents
Chemother 2004;48(5):1600-13.
10. Khanapure A, Chuki P, De Sousa A. Drug repositioning: Old
drugs for new indications. Indian J Appl Res 2014;4(8):224955.
11. Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring
in virtual screening for drug discovery: Methods and applications. Nat
Rev Drug Discov 2004;3:935-49.
12. Tufchi N, Pant K, Pant B. Docking studies of grayanotoxin as potential
inhibitor for major virulent proteins of encephalitis virus. Int J Pharm
Res 2014-2015;7:156-64. Available from: http://www.ncbi.nlm.nih.
13. Jamerson KA, Nwose O, Jean-Louis L, Schofield L, Purkayastha D,
Baron M. Initial angiotensin-converting enzyme inhibitor/calcium
channel blocker combination therapy achieves superior blood pressure
control compared with calcium channel blocker monotherapy in patients
with stage 2 hypertension. Am J Hypertens 2004;17(6):495-501.
14. Gan TJ. Diclofenac: An update on its mechanism of action and safety
profile. Curr Med Res Opin 2010;26(7):1715-31.
15. Goswami S, Vidyarthi AS, Bhunia B, Mandal T. A review on lovastatin
and its production. J Biochem Technol 2012;4(1):581-7. Available from:
16. Perchellet JP, Perchellet EM, Crow KR, Buszek KR, Brown N,
Ellappan S, et al. Novel synthetic inhibitors of 3-hydroxy-3methylglutaryl-coenzyme
reductase activity

and are structurally unrelated
existing statins.
J Mol Med 2009;24(5):633-43.
17. Stancu C, Sima A. Statins: Mechanism of action and effects. J Cell Mol
Med 2001;5(4):378-87.
18. Arika T, Yokoo M, Hase T, Maeda T, Amemiya K, Yamaguchi H.
Effects of butenafine hydrochloride, a new benzylamine derivative,
on experimental dermatophytosis in guinea pigs. Antimicrob Agents
Chemother 1990;34(11):2250-3.
19. Kaye DM, Johnston L, Vaddadi G, Brunner-LaRocca H, Jennings GL,
Esler MD. Mechanisms of carvedilol action in human congestive heart
failure. Hypertension 2001;37(5):1216-21.
20. Hess KM, Goad JA, Arguin PM. Intravenous artesunate for the
treatment of severe malaria. Ann Pharmacother 2010;44(7-8):1250-8.
21. Whiting PJ, McAllister G, Vassilatis D, Bonnert TP, Heavens RP,
Smith DW, et al. Neuronally restricted RNA splicing regulates the
expression of a novel GABAA receptor subunit conferring atypical
functional properties [corrected; erratum to be published]. J Neurosci
22. Thompson SA, Wingrove PB, Connelly L, Whiting PJ, Wafford KA.
Tracazolate reveals a novel type of allosteric interaction with
recombinant gamma-aminobutyric acid(A) receptors. Mol Pharmacol
23. Binkley J, Arnaud MB, Inglis DO, Skrzypek MS, Shah P, Wymore F,
et al. The Candida genome database: The new homology information
page highlights protein similarity and phylogeny. Nucleic Acids Res
24. Schwede T, Kopp J, Guex N, Peitsch MC. SWISS-MODEL: An
automated protein homology-modeling server. Nucleic Acids Res
25. Prashant VT, Uddhav SC, Madura SM, Vishal PD, Renuka RK.
Secondary structure prediction and phylogenetic analysis of salt
tolerant proteins. Glob J Mol Sci 2010;5(1):30-6.
26. Swain SS. In silico approach in the prediction and analysis of the
three-dimensional structure of maleylacetate reductase: A biodegrading
protein. Int J Bioautom 2013;17(4):217-26. Available from: http://
27. Kaneko Y, Fukazawa H, Ohno H, Miyazaki Y. Combinatory effect
of fluconazole and FDA-approved drugs against Candida albicans.
J Infect Chemother 2013;19(6):1141-5.
28. Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Zhou Z, et al. PubChem’s
bioassay database. Nucleic Acids Res 2012;40(6):D400-12.
29. O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T,
Hutchison GR. Open babel: An open chemical toolbox. J Cheminform
30. Kaladhar DS, Anusha N, VarahalaRao V, Surekha C, Meesala S.
Regulation of Metabolic Syndromes by means of controlling
diseased ache and bche with multitarget inhibitors through
in silico techniques. Scholars Res Library 2012;2:122-9. Available
31. Ritchie DW. Hex 6.3 User Manual Protein Docking Using Spherical
Polar Fourier Correlations Copyright c, 1996-2010. Available from:
Asian J Pharm Clin Res, Vol 9, Issue 1, 2016, 148-153
Ahmad et al.
32. Steinbach WJ, Reedy JL, Cramer RA Jr, Perfect JR, Heitman J.
Harnessing calcineurin as a novel anti-infective agent against invasive
fungal infections. Nat Rev Microbiol 2007;5(6):418-30.
33. Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE. A geometric
approach to macromolecule-ligand interactions. J Mol Biol
34. Jiang F, Kim SH. “Soft docking”: Matching of molecular surface cubes.
J Mol Biol 1991;219(1):79-102.
35. Nayler WG. Amlodipine: An overview. Clin Drug Investig
1997;13(1):1-11. Available from:
36. Kumar KA, Ganguly K, Mazumdar K, Dutta NK, Dastidar SG,
Chakrabarty AN. Amlodipine: A cardiovascular drug with powerful
antimicrobial property. Acta Microbiol Pol 2003;52(3):285-92.
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How to Cite
Ahmad, H., P. Gupta, N. Tufchi, K. Pant, and N. Kumar. “SILICO MODELING AND DOCKING OF Cch1 PROTEIN OF CANDIDA GLABRATA WITH FDA-APPROVED DRUGS: A DRUG REPURPOSING APPROACH”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 9, no. 1, Jan. 2016, pp. 148-53,
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