ArticleFrontiers in molecular biosciences2020
Molecular Dynamics Investigations of Binding Mechanism for Triazoles Inhibitors to CYP51.
Article in Frontiers in molecular biosciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- TRIZ-guided computational innovation framework for the automated generation and prioritization of novel azole-like antifungal candidates targeting Candida auris CYP51.Journal of computer-aided molecular design · 2026Article
- In Vitro Anti-Journal of fungi (Basel, Switzerland) · 2026Article
- Triazoles as enzyme inhibitors: synthetic advances, mechanism of action, molecular docking studies and structure-activity relationships.Molecular diversity · 2026Review
- A long non-coding RNA,mSphere · 2026Article
- Article
- Characteristics of fungicide resistance in Asian soybean rust (Phakopsora pachyrhizi) in Paraguay for 2022-2023: insights from genetic mutations and molecular dynamics simulations.Pest management science · 2026Article
- A long non-coding RNA,bioRxiv : the preprint server for biology · 2026Article
- A Novel Erg3 T208Is Substitution Associated with Reduced Fluconazole and Voriconazole Susceptibility in ClinicalInfection and drug resistance · 2026Article
- In vitro Combinatorial Effects of 18β-Glycyrrhetinic Acid with Azole Antifungals.Infection and drug resistance · 2026Article
- Synergistic inhibition of pathogenic fungi by oleanolic acid combined with azoles.Microbiology spectrum · 2025Article
- Baicalein combined with azoles against fungiFrontiers in microbiology · 2025Article
- From crops to clinic: the impact of dual azole use on antifungal resistance inFrontiers in microbiology · 2025Review
- From sea to cure: Discovery of marine-derived therapeutics against Fusarium solani in shrimps for enhancing aquaculture sustainability.PloS one · 2025Article
- The Effect of Broccoli Glucosinolates Hydrolysis Products onInternational journal of molecular sciences · 2024Article
- Multifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense.Scientific reports · 2024Article
- Synthesis, In Silico Study, and In Vitro Antifungal Activity of New 5-(1,3-Diphenyl-1International journal of molecular sciences · 2024Article
- Complete Genome Sequence of the Itraconazole Decreased Susceptible Madurella fahalii Type-Strain CBS 129176.Mycopathologia · 2024Article
- Pyrrole-Based Enaminones as Building Blocks for the Synthesis of Indolizines and Pyrrolo[1,2-Molecules (Basel, Switzerland) · 2023Article
- A Novel Monoclonal Antibody 1D2 That Broadly Inhibits Clinically ImportantJournal of fungi (Basel, Switzerland) · 2022Article
- Monoclonal Antibodies and Invasive Aspergillosis: Diagnostic and Therapeutic Perspectives.International journal of molecular sciences · 2022Review
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Authors and funding
3 authors.
Funding
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Abstract
The sterol 14α demethylase enzyme (CYP51) is an important target of fungal infections. However, the molecular mechanism between triazoles inhibitors and CYP51 remains obscure. In this study, we have investigated the binding mechanism and tunnel characteristic upon four triazoles inhibitors with CYP51 based on the molecular docking and molecular dynamics simulations. The results indicate the four inhibitors stabilize in the binding cavity of CYP51 in a similar binding mode. We discover a hydrophobic cavity (F58, Y64, Y118, L121, Y132, L376, S378, S506, S507, and M508) and the hydrophobic interaction is the main driving force for inhibitors binding to CYP51. The long-tailed inhibitors (posaconazole and itraconazole) have stronger binding affinities than short-tailed inhibitors (fluconazole and voriconazole) because long-tailed inhibitors can form more hydrophobic interactions with CYP51. The tunnel 2f is the predominant pathway for inhibitors ingress/egress protein, which is similar to the other works of CYP51. This study could provide the theoretical basis for the development of efficient azoles inhibitors and may lead a better insight into structure-function relationships of CYP51.
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