Unveiling Novel Vegfr-2 Inhibitors: Qsar Modeling, Molecular Docking, Md and Mm-Gbsa Calculations, Pharmacokinetics Profiling and Dft Studies

Опубликована: Янв. 1, 2025

Язык: Английский

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Unveiling novel VEGFR-2 inhibitors: QSAR modeling, Molecular docking, MD and MM-GBSA calculations, pharmacokinetics profiling and DFT studies

Scientific African, Год журнала: 2025, Номер unknown, С. e02692 - e02692

Опубликована: Апрель 1, 2025

Язык: Английский

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Computational investigation of Y. aloifolia variegate as anti-Human Immunodeficiency Virus (HIV) targeting HIV-1 protease: A multiscale in-silico exploration

Pharmacological Research - Modern Chinese Medicine, Год журнала: 2024, Номер 11, С. 100451 - 100451

Опубликована: Июнь 1, 2024

Human Immunodeficiency Virus (HIV) is a global challenge for the health sector due to absence of definitive cure. More than 38 million people are affected by disease worldwide, with approximately 1.5 new cases reported annually. This situation has spurred continued efforts in searching drug candidates. Meanwhile, rutin, luteolin, and quercetin compounds known efficacy treating infectious diseases. The have also been detected Yucca aloifolia (絲蘭) variegate L. Therefore, this study aimed conduct computational investigation utilizing multiscale silico exploration assess potential Y. as an anti-HIV agent targeting HIV-1 Protease (H1P). For study, three-dimensional structure H1P (PDB: 5V4Y) was retrieved prepared using YASARA Structure. binding pockets were identified Cavity Plus server, ligands obtained from leaves alcohol extract. Furthermore, molecular docking conducted Structure predict energies, followed QSAR analysis activity prediction. Density Functional Theory (DFT) performed stability reactivity, while toxicity evaluated ProTox 3.0. Molecular dynamics (MD) simulation Mechanics Poisson–Boltzmann Surface Area (MM-PBSA) calculation further analysis. results showed that Ramachandran plot indicated favorable residue distribution based on evaluation enzyme preparation quality. sites, cavity no.2 showing highest druggability. rutin isorhamnetin-3-O-rutinoside top binders H1P, energies. Moreover, post-docking produced specific interactions between receptor. PASS prediction (narcissin) inhibitors. DFT assessed stability, comparable values investigated compounds. Toxicity suggested both be non-toxic. Finally, MD demonstrated superior affinity compared control drug, grl-09510. Rutin, hecogenin, inhibitors through study. Docking simulations had most interactions, only rutin-H1P complex stable, signifying development. Rutin promising lead inhibition its strong binding, predicted safety properties, underscoring need wet lab validation.

Язык: Английский

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Computational exploration of palmitoyl-protein thioesterase 1 inhibition by Juniperus phoenicea L. for anti-dementia treatment

Journal of Taibah University Medical Sciences, Год журнала: 2024, Номер 19(6), С. 1165 - 1180

Опубликована: Дек. 1, 2024

Dementia, a growing concern globally, affects more than 55 million people-a number projected to rise 152 by 2050. Current medications target Alzheimer's disease, the most prevalent form of dementia. This study investigated Juniperus phoenicea L., plant used in traditional Chinese medicine, as potential inhibitor palmitoyl-protein thioesterase 1 (PPT1), an enzyme associated with J. phytochemicals were subjected silico docking against PPT1 (PDB ID: 1EH5). Docking simulations performed YASARA Structure VINA scoring. Top-ranked ligands ADMET analysis (admetlab 2.0, Protox 3.0) and PASS bioactivity prediction. Stability reactivity analyzed DFT calculations (Gaussian 09), 500 ns MD (YASARA Structure, AMBER 14 force field) assess protein-ligand complex stability. MM-PBSA was calculate binding free energies. The identified amentoflavone (-9.6 kcal/mol) top hit, followed ferruginol quercetin 3-O-pentoside. Amentoflavone formed interactions (19) PPT1. In toxicity predicted 3-O-pentoside be safe, whereas violated Pfizer rule. server indicated higher probability activity for (0.423) (0.287) dementia treatment. revealed similar electronic properties both ligands, although showed slightly favorable values. demonstrated that amentoflavone, compared galantamine, had superior stability pocket. aimed at identifying inhibitors from phytochemicals, given is developing new medications. Our findings promising candidate further investigation. These warrant research validate this compound's

Язык: Английский

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Design of novel BRC1A target inhibitors: Docking simulation, QSAR modeling, MD simulation and Pharmacokinetics profiling.

Scientific African, Год журнала: 2024, Номер unknown, С. e02522 - e02522

Опубликована: Дек. 1, 2024

Язык: Английский

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