دورية أكاديمية
أعرض في EDS

Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment.

التفاصيل البيبلوغرافية
العنوان: Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment.
المؤلفون: Méndez-Álvarez D; Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Reynosa 88710, Mexico., Torres-Rojas MF; Laboratorio de Biomedicina Molecular 2, Escuela Nacional de Medicina y Homeopatía, Instituto Politécnico Nacional, Ciudad de México 07320, Mexico., Lara-Ramirez EE; Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Reynosa 88710, Mexico., Marchat LA; Laboratorio de Biomedicina Molecular 2, Escuela Nacional de Medicina y Homeopatía, Instituto Politécnico Nacional, Ciudad de México 07320, Mexico., Rivera G; Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Reynosa 88710, Mexico.
المصدر: Molecules (Basel, Switzerland) [Molecules] 2023 May 27; Vol. 28 (11). Date of Electronic Publication: 2023 May 27.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Basel, Switzerland : MDPI, c1995-
مواضيع طبية MeSH: Molecular Dynamics Simulation* , Receptors, Estrogen*, Molecular Docking Simulation ; Ligands ; Estrogen Receptor beta
مستخلص: Obesity is a pandemic and a serious health problem in developed and undeveloped countries. Activation of estrogen receptor beta (ERβ) has been shown to promote weight loss without modifying caloric intake, making it an attractive target for developing new drugs against obesity. This work aimed to predict new small molecules as potential ERβ activators. A ligand-based virtual screening of the ZINC15, PubChem, and Molport databases by substructure and similarity was carried out using the three-dimensional organization of known ligands as a reference. A molecular docking screening of FDA-approved drugs was also conducted as a repositioning strategy. Finally, selected compounds were evaluated by molecular dynamic simulations. Compounds 1 (-24.27 ± 0.34 kcal/mol), 2 (-23.33 ± 0.3 kcal/mol), and 6 (-29.55 ± 0.51 kcal/mol) showed the best stability on the active site in complex with ERβ with an RMSD < 3.3 Å. RMSF analysis showed that these compounds do not affect the fluctuation of the Cα of ERβ nor the compactness according to the radius of gyration. Finally, an in silico evaluation of ADMET showed they are safe molecules. These results suggest that new ERβ ligands could be promising molecules for obesity control.
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فهرسة مساهمة: Keywords: estrogen receptor beta; ligand-based virtual screening; molecular docking; molecular dynamics; obesity
المشرفين على المادة: 0 (Receptors, Estrogen)
0 (Ligands)
0 (Estrogen Receptor beta)
تواريخ الأحداث: Date Created: 20230610 Date Completed: 20230612 Latest Revision: 20230612
رمز التحديث: 20240628
مُعرف محوري في PubMed: PMC10254148
DOI: 10.3390/molecules28114389
PMID: 37298864
قاعدة البيانات: MEDLINE
الوصف
تدمد:1420-3049
DOI:10.3390/molecules28114389