Results 91 to 100 of about 10,523 (171)

Prediksi Parameter Farmakokinetika dan Toksisitas Senyawa Alkaloid Litsea cubeba dengan pK-CSM Tools, SwissAdme dan Pro-Tox II

, 2022
Background: Attarasa is a plant from the Lauraceae family that contains bioactive alkaloids, essential oils, flavonoids and steroids, which in this plant also contain total phenolics and flavonoids which are known to have antioxidant, antidepressant ...
SK, Meischa Veronika
core  

The Complexity of Drug Development: Translational Value and Limitations of Computational ADMET Assays Applied to Approved Anticancer Drugs

Pharmaceuticals
Background: This study evaluates the translational relevance of free computer-assisted ADMET platforms in drug discovery by comparing SwissADME and FAF-Drugs4 predictions with regulatory and curated reference data for approved anticancer drugs.
Mirela Nicolov, Adina Octavia Dușe, Elena-Daniela Jurj, Daiana Colibășanu, Adrian Voicu, Claudia Watz, Mirela Voicu, Lucreția Udrescu   +7 more
doaj   +1 more source

MOESM1 of Identification of novel inhibitors for TNFα, TNFR1 and TNFα-TNFR1 complex using pharmacophore-based approaches

, 2019
Additional file 1: Fig. S1. FAF-Drugs4 ADME results for the TNF-α best ligand molecules and their respective properties such as: 2D structure of each ligand atoms, physicochemical filter positioning, compound complexity, oral property space, oral ...
Madhu Saddala (6492299), Hu Huang (349397)   +1 more
core   +1 more source

Additional file 1 of New benzimidazole derivative compounds with in vitro fasciolicidal properties

Additional file 1: Table S1. Virtual absorption, distribution, metabolism, excretion (ADME) predictions of BZD31 by SwissADME website. Table S2. Virtual absorption, distribution, metabolism, excretion and toxicity (ADMET) predictions of BZD31 obtained in
Verónica Castilla-Gómez de Agüero (18299668), Giulio Galli (18299674), Esther del Olmo (7617125), Elora Valderas-García (9351306), Nerea Escala (10789901), Rafael Balaña-Fouce (81526), Marta Ruiz-Somacarrera (18299677), Marta González-Warleta (340058), María Martínez-Valladares (5151338), Laura González del Palacio (18299671), Valderas-García, Elora, Castilla Gómez de Agüero, Verónica, González del Palacio, Laura, Galli, Giulio, Balaña-Fouce, Rafael, Del Olmo, Esther, Ruiz-Somacarrera, Marta, Escala, Nerea, González-Warleta, Marta, Martínez Valladares, María   +19 more
core   +1 more source

Molecular docking studies of secondary metabolites from Abelmoschus esculentus L. as potential inhibitors of InhA in multidrug-resistant mycobacterium tuberculosis

, 2021
Abelmoschus esculentus L. is one of the medicinal plants used by a few ethnic communities in Central India for tuberculosis treatment. This study was done with a purpose of identifying the secondary metabolites of Abelmoschus esculentus L.
Niyitanga, Sylvie K., Aquino, Joan Camille M., Arban, Aileen Mae D.   +2 more
core  

In-silico Prediction of Antioxidant Activity of Selected Nigerian Phytochemicals Using PASS, SwissADME and pkCSM

<b>Background and Purpose: </b>Oxidative stress is implicated in the pathogenesis of many chronic diseases, and Nigerian medicinal plants are a rich source of natural antioxidants.
Christopher Ogbe
core   +1 more source

Synthesis and molecular modelling of new donor-π-acceptor benzothiazole-carbazole-pyridine-based fluorescent chromophore

Results in Chemistry
The targeted benzothiazole-carbazole-pyridine dye (ThCzPy) was synthesized using a synthetic approach completed by the condensation of 6-(benzothiazol-2-yl)-3-formyl-9-hexyl-9H-carbazole (4) with 4-aminopyridine (5).
Khlood S. Abou-Melha
doaj   +1 more source

Discovery of a Selective PI3K Inhibitor Through Structure-Based Docking and Multilevel In Silico Validation

Chemistry Proceedings
Phosphoinositide 3-kinase (PI3K) represents a pivotal therapeutic target implicated in cellular proliferation, metabolic processes, and oncogenic mechanisms.
Manjiri Bharasakare, Rahul D. Jawarkar, Pravin N. Khatale, Pramod V. Burakle   +3 more
doaj   +1 more source

In Silico Study of 17-DMAG Derivatives: Integrating QSAR, Molecular Docking, Molecular Dynamics, and ADME Analysis

The Scientific World Journal
The protein–ligand complexes with the best binding energy were subjected to 100-ns molecular dynamics simulations to evaluate the stability of the complexes as a function of time, and the binding free energies were calculated for each complex.
Víctor Eljach-Cordoba, Maicol Ahumedo-Monterrosa, Jhoan Piermattey-Ditta, Jairo Mercado-Camargo, Jorge Anaya-Gil   +4 more
doaj   +1 more source

In silico prediction of pharmacological and toxicological properties of terpenoids in Centaurea verutum essential oil

International Journal of Secondary Metabolite
Centaurea is the fourth largest genus within the Asteraceae family, comprising over 600 species distributed worldwide. This study aimed, for the first time, to utilize an in silico approach to predict the pharmacological and toxicological properties of ...
Ruba Joujeh, Dima Joujeh
doaj   +1 more source