Potential anti-alopecia constituents from Theobroma cacao: An in silico study
| Autor: | Faruk Jayanto Kelutur, Dikdik Kurnia, Resmi Mustarichie |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Squalene monooxygenase
Trichophyton rubrum RM1-950 medicine.disease_cause chemistry.chemical_compound Pharmacy and materia medica trichophyton rubrum medicine Theobromine chemistry.chemical_classification biology Chemistry tinea capitis Catechin biology.organism_classification alopecia RS1-441 Enzyme Biochemistry Dermatophyte Lipinski's rule of five Terbinafine squalene epoxidase Original Article Therapeutics. Pharmacology trichophyton cacao compounds medicine.drug |
| Zdroj: | Journal of Advanced Pharmaceutical Technology & Research, Vol 12, Iss 2, Pp 169-174 (2021) Journal of Advanced Pharmaceutical Technology & Research |
| ISSN: | 0976-2094 2231-4040 |
| Popis: | Tinea capitis is local alopecia caused by a dermatophyte infection of the scalp. Trichophyton rubrum produces the squalene epoxidase enzyme, which has a crucial role in prolonged dermatophyte infection, as well as in synthesizing fatty acids in this dermatophyte group. This study analyzes Trichophyton cacao compounds as anti-alopecia by inhibiting the squalene epoxidase enzyme formation, in silico. The structure of T. cacao compounds was prepared using the MolView Web application. The compound docked to squalene epoxidase using AutoDock Vina in PyRx 0.8, followed by PyMOL for visualization, and the Proteins Plus program to analyze the complexity. The binding affinity value of catechin, epicatechin (−8.0 kcal/mol), and anthocyanin (−7.8 kcal/mol) compounds was higher than the positive control (terbinafine, −6.7 kcal/mol). Pre-ADMET demonstrated that catechin and epicatechin had moderate Human Intestinal Absorption (66.71%), but anthocyanin was very good (100%). Caco-2 parameters for catechin and epicatechin were relatively low ( |
| Databáze: | OpenAIRE |
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