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A Molecular Docking Comparison of Fluconazole Drug and its Derivatives for Candida albicans
Authors
Dr.D.Ravi sankara Reddy,T.Srinivasarao
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Keywords
Fluconazole, molecular docking, Candida albicans, Variconazole, Anti-fungal drugs
Abstract
Candidiasis is a common infection of skin, oral, cavity, esophagus, gastrointestinal tract, vagina and vascular systems of humans. The ability of this highly adaptable fungal species to transition from commensal to pathogen is due to a repertoire of virulence factors. Specifically, the ability to switch morphology and form biofilms are properties central to Candida albicans pathogenesis. In past two decades, it has been observed abnormal overgrowth in the gastrointestinal, urinary and respiratory tracts, not only in immunocompromised patients, but also related to nosocomial infections and even in healthy individuals. There are wide variety of causal factors that contribute to yeast infections which means candidiasis is a good example of multifactorial syndrome. This disease transition in the pathophysiology of the onset and progression of infection is also influenced by Candida's virulence traits that lead to the development of candidiasis the disease candidiasis is treated with the drug Fluconazole. In this project I had taken fluconazole as a drug with 10 different similar analogues and 1ea1A as my target protein. Then docking is done at the active site site of the protein by using autodock 1.5.7 version. Then after docking ligands with different binding energies were found out. At the end of this work . I have been screened out one of the analog is with highest binding energy bases on all other binding energy parameters. Finally ligand with PUBCHEM CID-129829800 has highest binding affinity with 8.1kcal/mol among al other similar analogs of Fluconazole
IJCRT's Publication Details
Unique Identification Number - IJCRT2309569
Paper ID - 244422
Author type - Indian Author
Page Number(s) - e702-e725
Pubished in - Volume 11 | Issue 9 | September 2023
DOI (Digital Object Identifier) -
No Of Downloads - 114
Author Country - India, 522601, Guntur, Guntur, 522601, Chemistry All
Publisher Name - IJPUBLICATION | www.ijcrt.org | ISSN : 2320-2882
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Dr.D.Ravi sankara Reddy,T.Srinivasarao, "A Molecular Docking Comparison of Fluconazole Drug and its Derivatives for Candida albicans", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.11, Issue 9, pp.e702-e725, September 2023, Available at :http://www.ijcrt.org/papers/IJCRT2309569.pdf
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ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
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