In Silico Evaluation of Reserpine as Potential Anti-Candidal Agent

Abstract

Background: Candida albicans is a fungus that can cause mortality if not treated properly. Lanosterol 14α-demethylase produces Ergosterol, the main sterol in the fungal cell membrane, when the enzyme Lanosterol-demethylase is present (Cytochrome P450DM). This enzyme is a target enzyme for azole antifungal medications.

Purpose: In silico evaluation of reserpine as Potential Anti-Candidal agent.

Method: The target enzyme was chosen and modelled as part of the project. Molecular docking studies were used to investigate Reserpine’s inhibitory impact on Cytochrome P450. MolegroVirtual Docker was used to conduct molecular docking and Chem sketch was utilised to build compound structures.

Result and conclusion: According to the docking research, reserpine exhibited interactions with the demethylase enzyme.

  • Page Number : 1-5
  • Keywords
    Antifungals, Indole alkaloids, Reserpine, Rauwolfiaserpentina, Molecular docking
  • DOI Number
    10.15415/jptrm.2021.91001
  • Authors
    • Nidhi Rani
    • Rajwinder Kaur
    • Prerna Sharma
    • Praveen Kumar

References

  • Arif, T.; Bhosale, J.D.; Kumar, N.; Mandal, T.K.; BEndre, R.S.; Lavekar, G.S.; Dabur, R. (2009) Natural products-antifungal agents derived from plants. Journal of Asian Natural Products Research , 11(7), 621-638. DOI: 10.1080/10286020902942350
  • Daina, A.; Michielin, O.; Zoete, V. (2017) Swiss ADME: a free web tool to evaluate pharmacokinetics, druglikeness and medicinal chemistry friendliness of small molecules. Scientific  Reports,  7, 42717-42720.doi: 10.1038/srep42717.
  • Fromtling, R.A. (1988) Overview of medically important antifungal azole derivatives. Clinical Microbiology Reviews, 1, 187-217.Doi: 10.1128/CMR.1.2.187
  • Gawade B.V.* and Fegade S.A. (2012) Rauwolfia (Reserpine) As a PotentialAntihypertensive Agent: A Review. International Journal of Pharmceutical and PhytopharmacologicalReserach, 2(1): 46-49.
  • Gupta, G.K.; Rani, N.; Kumar, V. (2012) Microwave assisted synthesis of imidazoles-A review. Mini-review in Organic  Chemistry, 9, 270-284.Doi: 10.2174/1570193X11209030270
  • Kitchen, D.B.;Decornez, H.; Furr, J.R.;Bajorath, J. (2004) Docking and scoring in virtual screening for drug discovery: Methods and applications. Natural Review and. Drug Discovery, 3, 935-949.Doi: 10.1038/nrd1549.
  • Menozzi, G.;Merello, L.; Fossa, P.;Schenone, S.;Ranise, A.;Mosti, L.;Bondavalli, F.;Loddo, R.;Murgioni, C.;Mascia, V.;Colla, P.L.;Tamburini, E. (2004) Synthesis, antimicrobial activity and molecular modeling studies of halogenated 4-[1H-imidazol-1-yl(phenyl)methyl]-1,5-diphenyl-1H-pyrazoles. Bioorganic and  Medicinal Chemistry, 12, 5465-5483.
  • Rani, N.; Kumar, P.; Singh, R. (2019) Synthesis, Molecular Docking and Biological Evaluation of 2-Mercaptoimidazoles using solid phase synthesis. Combinatorial Chemistry and HighThroughput Screening, 22(2), 89-96. Doi: 10.2174/1386207322666190425150818.
  • Rani, N.; Kumar, P.; Singh, R. (2020) Molecular Modeling Studies of Halogenated Imidazoles Against 14α-Demethylase from Candida albicans for Treating Fungal Infections.Infectious Disorders-Drug Targets, DOI: 10.2174/1871526519666181130101054.
  • Rani, N.; Kumar, P.; Singh, R.; Sharma, A. (2015) Molecular Docking evaluation of imidazole analogues as potent C. albicans 14α-demethylase inhibitors. Current Computer Aided Drug Design, 11(4), 8-20.Doi: 10.2174/1573409911666150617113645
  • Rani, N.; Sharma, A.; Gupta, G.K.; Singh, R. (2013) Imidazoles as potential antifungal agents: A review. Mini Reveiws in Medicinal Chemistry, 13(11), 1626-1655.Doi: 10.2174/1389557511319990069.
  • Rani, N.; Sharma, A.; Singh, R. (2015)  Trisubstituted imidazole synthesis: A review. Mini-review in Organic  Chemistry, 12(1), 34-65. Doi: 10.2174/1570193X11666141028235010.
  • Rani, N.; Sharma, A.; Singh, R. Imidazoles as promising scaffold for antibacterial activity: A review. Mini Reveiws in Medicinal Chemistry2013, 13(11), 1812-1835.Doi: 10.2174/13895575113136660091.
  • Rani, N.; Singh, R. (2017) Molecular modeling investigation of some new 2-mercaptoimidazoles. Current Computer Aided Drug Design,, 13, 48-56.. Doi: 10.2174/1573409912666160915154939.
  • Rani, N.; Singh, R. (2018) Molecular modeling study of fluoro substituted imidazole derivatives as 14α-demethylase inhibitors.International Journal of  Drugresearch and  Technology, 7(7), 297-317. Issn:2277-1506.
  • Rani, N.; Singh, R. (2019) Design, synthesis, antimicrobial evaluation and molecular modeling study of new 2-mercaptoimidazoles (Series-III). Letters in Drug Design &Discovery ,16(5), 512-521. Doi: 10.2174/1570180815666181015144431
  • Rani, N.; Singh, R. (2019) Molecular modeling studies of 1,4-diaryl-2-mercaptoimidazole derivatives for antimicrobial potency. Current Computer Aided Drug Design,15(5), 409-420.Doi: 10.2174/1573409915666181219124956
  • Thomsen, R.; Christensen, M.H. (2006) MolDock: A new technique for high-accuracy molecular docking. Journal of Medicinal Chemistry, 49, 3315-3321.Doi: 10.1021/jm051197e
  • Tyler V.E.,Brady L.R., Robbers J.E. (1988),Pharmacognosy, 9th edition, Lea and Febiger,Philiadelphia,,222- 224.

  • Published Date : 2021-05-07