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Journal Article
- Coumarin-based combined computational study to design novel drugs against Candida albicans
- Akhilesh Kumar Maurya , Nidhi Mishra
- J. Microbiol. 2022;60(12):1201-1207. Published online November 10, 2022
- DOI: https://doi.org/10.1007/s12275-022-2279-5
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- 5 Web of Science
- 6 Crossref
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Abstract
PDF - Candida species cause the most prevalent fungal illness, candidiasis. Candida albicans is known to cause bloodstream infections. This species is a commensal bacterium, but it can cause hospital–acquired diseases, particularly in COVID-19 patients with impaired immune systems. Candida infections have increased in patients with acute respiratory distress syndrome. Coumarins are both naturally occurring and synthetically produced. In this study, the biological activity of 40 coumarin derivatives was used to create a three-dimensional quantitative structure activity relationship (3D-QSAR) model. The training and test minimum inhibitory concentration values of C. albicans active compounds were split, and a regression model based on statistical data was established. This model served as a foundation for the creation of coumarin derivative QSARs. This is a unique way to create new therapeutic compounds for various ailments. We constructed novel structural coumarin derivatives using the derived QSAR model, and the models were confirmed using molecular docking and molecular dynamics simulation.
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Citations
Citations to this article as recorded by
- Dual inhibition of ERG11 and CDR2 in drug-resistant Candida albicans by Indian phytochemicals: a combined in silico–in vitro approach
Akshay Kisan Mundhe, Reena Rajkumari
Frontiers in Pharmacology.2026;[Epub] CrossRef - In silico screening of IMPPAT-derived phytochemicals targeting ERG6 and drug resistance–associated proteins in drug-resistant Candida albicans: virtual screening and molecular dynamics using alphafold models
Akshay Kisan Mundhe, Premanand Adaikalasamy, Reena Rajkumari Baskaran
In Silico Pharmacology.2026;[Epub] CrossRef - Synthesis, molecular docking and anti-biofilm activity of novel benzo[4,5]imidazo[2,1-a]quinazoline, 4H-chromene, and acridine derivatives as potent anti-candida agents
Farid M. Sroor, Ahmed Younis, Mohamed Abdelraof, Ismail A. Abdelhamid
Journal of Molecular Structure.2025; 1331: 141520. CrossRef - Coumarin derivatives ameliorate the intestinal inflammation and pathogenic gut microbiome changes in the model of infectious colitis through antibacterial activity
Hui-su Jung, Yei Ju Park, Bon-Hee Gu, Goeun Han, Woonhak Ji, Su mi Hwang, Myunghoo Kim
Frontiers in Cellular and Infection Microbiology.2024;[Epub] CrossRef - Therapeutic Effects of Coumarins with Different Substitution Patterns
Virginia Flores-Morales, Ana P. Villasana-Ruíz, Idalia Garza-Veloz, Samantha González-Delgado, Margarita L. Martinez-Fierro
Molecules.2023; 28(5): 2413. CrossRef - Cyclometalated iridium(III) complexes combined with fluconazole: antifungal activity against resistant C. albicans
Jun-Jian Lu, Zhi-Chang Xu, Hou Zhu, Lin-Yuan Zhu, Xiu-Rong Ma, Rui-Rui Wang, Rong-Tao Li, Rui-Rong Ye
Frontiers in Cellular and Infection Microbiology.2023;[Epub] CrossRef
- Dual inhibition of ERG11 and CDR2 in drug-resistant Candida albicans by Indian phytochemicals: a combined in silico–in vitro approach
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