Author(s): Shalini A. Shinde, Manasi J. Mhetar, Avantika G. Parit, Akash R. Thombre

Email(s): aditishinde8390@gmail.com , manasimhetar23@gmail.com , avantikaparit@gmail.com. , mr.akashthombre@gmail.com

DOI: 10.52711/2231-5691.2024.00005   

Address: Shalini A. Shinde1*, Manasi J. Mhetar1, Avantika G. Parit1, Akash R. Thombre1
1Assistant Professor, Department of Pharmaceutical Chemistry, Womens College of Pharmacy, Peth-Vadgaon, 416112, Maharashtra, India.
2UG Student, Womens College of Pharmacy, Peth-Vadgaon, 416112, Maharashtra, India.
3UG Student, Womens College of Pharmacy, Peth-Vadgaon, 416112, Maharashtra, India.
4Assistant Professor, Department of Pharmaceutical Chemistry, Ashokrao Mane Institute of Pharmacy, Ambap, 416112, Maharashtra India.
*Corresponding Author

Published In:   Volume - 14,      Issue - 1,     Year - 2024


ABSTRACT:
Mycosis is a chronic infectious disorder caused by various fungi affecting about 5% of the worldwide population. Pathogenesis involves the primary contact or inhalational roué for transmission. The infection is caused by to encoding of CYP450 enzyme Lanosterol 14-alpha demethylase. Numerous inhibitors are already used in clinical settings as therapeutic targets. A human lanosterol protein target (PDB ID: 6UEZ) and phytochemicals ligand library were used in a molecular docking simulation to perform docking simulation and ADMET studies on selected phytochemicals against human lanosterol protein receptor for drug discovery against lanosterol 14-alpha demethylase. The protein's crystal structure was retrieved and developed from the protein data repository with the aid of Biovia Discovery Studio. The phytochemicals' chemical structures were generated using Open Babel and VConf software after being downloaded from the NCBI PubChem database. PyRx was used to do molecular docking on Autodock Vina. SwissADME and pkCSM web servers were used to compute the best-performing compounds' ADMET characteristics. The findings demonstrated that taraxasterol exhibits a greater binding affinity. According to the findings, these compounds may be able to create anti-fungal activity, have decreased toxicity, and have easy absorbability at the tissue site, according to an ADME analysis. As a result, these substances can be examined in more in vitro research and could play a key role in developing a potential medicine to treat fungus infections.


Cite this article:
Shalini A. Shinde, Manasi J. Mhetar, Avantika G. Parit, Akash R. Thombre. In-silico Investigation and ADMET Prediction of Potential Antifungal Phytochemicals against Lanosterol 14-Alpha Demethylase Inhibitors. Asian Journal of Pharmaceutical Research. 2024; 14(1):33-8. doi: 10.52711/2231-5691.2024.00005

Cite(Electronic):
Shalini A. Shinde, Manasi J. Mhetar, Avantika G. Parit, Akash R. Thombre. In-silico Investigation and ADMET Prediction of Potential Antifungal Phytochemicals against Lanosterol 14-Alpha Demethylase Inhibitors. Asian Journal of Pharmaceutical Research. 2024; 14(1):33-8. doi: 10.52711/2231-5691.2024.00005   Available on: https://asianjpr.com/AbstractView.aspx?PID=2024-14-1-5


REFERENCE:
1.    Kainz K, Bauer MA, Madeo F, Carmona-Gutierrez D. Fungal infections in humans: the silent crisis. Microbial Cell. 2020; 7(6): 143.
2.    Garber, G. An Overview of Fungal Infections. Drugs 61 (Suppl1), 1–12 (2001). https://doi.org/10.2165/00003495-200161001-00001
3.    Tiew PY, Mac Aogain M, Ali NA, Thng KX, Goh K, Lau KJ, Chotirmall SH. The mycobiome in health and disease: emerging concepts, methodologies, and challenges. Mycopathologia. 2020; 185: 207-31.
4.    DePauw BE. What are fungal infections? Mediterranean Journal of Hematology and Infectious Diseases. 2011; 3(1): e2011001-.
5.    Guarro J, Gené J, Stchigel AM. Developments in fungal taxonomy. Clinical Microbiology Reviews. 1999; 12(3): 454-500.
6.    mycosis -- Britannica Online Encyclopedia [Internet]. www.britannica.com.. Available from: https://www.britannica.com/print/article/400326
7.    Borcea A. M, Marc G, Pîrnău AD, Vlase L, Ionuț I, Tiperciuc BR, Oniga O. Synthesis and molecular docking study of some new 1, 4-phenylene-bisthiazoles as fungal lanosterol 14α-demethylase inhibitors. Farmacia. 2017; 65: 683-9.
8.    Monk BC, Sagatova AA, Hosseini P, Ruma YN, Wilson RK, Keniya MV. Fungal Lanosterol 14α- demethylase: A target for next-generation antifungal design. Biochim Biophys Acta Proteins Proteom. 2020; 1868(3): 140206. doi:
9.    Rani N, Kumar P, Singh R, Sharma A. Molecular docking evaluation of imidazole analogues as potent Candida albicans 14α-demethylase inhibitors. Current Computer-Aided Drug Design. 2015; 11(1): 8- 20.
10.    Avila JRV. Principles of Clinical Pharmacology. Principles of Clinical Pharmacology [Internet]. [cited 2023 Apr    13]; Available from: https://www.academia.edu/37911313/Principles_of_Clinical_Pharmacology
11.    Moore S. Insight into Rational Drug Design [Internet]. News-Medical.net. 2022 [cited 2023 Apr 13]. Available from: https://www.azolifesciences.com/article/Insight-into-Rational-Drug-Design.aspx
12.    Batool M, Ahmad B, Choi S. A structure-based drug discovery paradigm. International Journal of Molecular Sciences. 2019; 20(11): 2783.
13.    Prakash SM, Nazeer Y, Jayanthi S, Kabir MA. Computational insights into fluconazole resistance by the suspected mutations in lanosterol 14α-demethylase (Erg11p) of Candida albicans. Molecular Biology Research Communications. 2020; 9(4): 155.
14.    Pawar DS, Nasreen S. HR-LCMS of phytoconstituents and antifungal activity of medicinal plants. Journal of Medicinal Plants. 2018; 6(1):173-6.
15.    Ibrahim NA, El-Sakhawy FS, Mohammed MM, Farid MA, Abdelwahed NA, Deabes DA. Chemical composition, antimicrobial and antifungal activities of essential oils of the leaves of Aegle marmelos (L.) Correa growing in Egypt. Journal of Applied Pharmaceutical Science. 2015; 5(2): 1-5
16.    Chutia M, Bhuyan PD, Pathak MG, Sarma TC, Boruah P. Antifungal activity and chemical composition of Citrus reticulata Blanco essential oil against phytopathogens from North East India. LWT-Food Science and Technology. 2009; 42(3): 777-80.
17.    Saharkhiz MJ, Motamedi M, Zomorodian K, Pakshir K, Miri R, Hemyari K. Chemical composition, antifungal and antibiofilm activities of the essential oil of Mentha piperita L. International Scholarly Research Notices. 2012; 2012.
18.    Gupta S, Satishkumar MN, Duraiswamy B, Das S, Chhajed M. Potential herbs and its phytoconstituents against fungal infection: A systematic review. World J Pharma Res. 2012; 1: 1-20.
19.    Vsdna NS, Muniappan M, Kannan I, Viswanathan S. Phytochemical analysis and docking study of compounds present in a polyherbal preparation used in the treatment of dermatophytosis. Current Medical Mycology. 2017; 3(4): 6.
20.    Chen C, Long L, Zhang F, Chen Q, Chen C, Yu X, Liu Q, Bao J, Long Z. Antifungal activity, main active components and mechanism of Curcuma longa extract against Fusarium graminearum. PloS one. 2018; 13(3): e0194284.
21.    Górniak I, Bartoszewski R, Króliczewski J. Comprehensive review of antimicrobial activities of plant flavonoids. Phytochemistry Reviews. 2019; 18: 241.

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DOI: 10.5958/2231–5691 


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