Antifungal screening and molecular docking simulation of silica supported synthesized sitosteryl hydrogen phthalate using microwave irradiation

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Azhar U. Khan
Sunil K. Sharma
Abhishek Gehlot
Mona Gupta
Mahboob Alam


In this study, steroidal sitosteryl hydrogen phthalate (stigmast-5-en-3b-yl hydrogen phthalate) was synthesized by the reaction of 3b-sitosterol and phthalic anhydride using silica gel as a solid support under microwave irradiation (MWI). The comparative study of microwave assisted synthesis and conventional synthesis of the steroidal compound in a hazardous solvent revealed that the former method provided shortened reaction times at increased yields. The compounds obtained by the two procedures were characterized by infrared spectroscopy, proton, carbon-13 nuclear magnetic resonance (1H and 13C NMR) and high-resolution mass spectrometry. The synthesized compound was screened for in vitro antifungal activity against Aspergillus niger and Candida albicans by the Kirby-Bauer Well Diffusion method. The synthesized compound was subjected to the molecular docking simulation with a receptor (CYP51). The findings of the antifungal and docking studies revealed that the synthesized sitosteryl hydrogen phthalate could be considered as a suitable inhibitor of Lanosterol 14a-demethylase (CYP51). In addition, the molecular docking approach was applied to design hypothetical derivatives of sitosteryl hydrogen phthalate inhibitors against the antifungal target and to compare findings with the binding score of the molecular synthesized 3b-sitosteryl hydrogen phthalate.


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Khan, A. U., Sharma, S. K., Gehlot, A., Gupta, M., & Alam, M. (2021). Antifungal screening and molecular docking simulation of silica supported synthesized sitosteryl hydrogen phthalate using microwave irradiation. HEMIJSKA INDUSTRIJA (Chemical Industry), 74(6), 377–388.
Applied Chemistry
Author Biographies

Azhar U. Khan, School of Life and Basic Sciences, Department of Chemistry, SIILAS Campus, Jaipur National University, Jaipur 302017, Rajasthan, India

School of Life and Basic Sciences, Department of Chemistry, SIILAS Campus,

Sunil K. Sharma, School of Basic Science, Department of Chemistry, Jaipur National University, Jaipur 302017, Rajasthan, India

School of Basic Science, Department of Chemistry,

Abhishek Gehlot, School of Basic Science, Department of Chemistry, Jaipur National University, Jaipur 302017, Rajasthan, India

School of Basic Science, Department of Chemistry,

Mona Gupta, Maharaja Bhoj Government PG College, Dhar 454001, Madhya Pradesh, India

Assistant Professor in Physics at PG college India

Mahboob Alam, Division of Chemistry and Biotechnology, Dongguk University, Gyeongju, 780714, Republic of Korea

Division of Chemistry and Biotechnology


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