Results 111 to 120 of about 10,523 (171)

Prediksi Profil Farmakokinetik dan Toksisitas Senyawa Aktif Ekstrak Daun Kratom (Mitragyna speciosa) Secara In Silico Menggunakan pkCSM dan SwissADME [PDF]

The kratom plant (Mitragyna speciosa) has several beneficial pharmacological effects in humans. The pharmacokinetic profiles of secondary metabolites from kratom leaf extract were examined.
anjas, Anjas Wilapangga, Nia marlina Kurnia, Mokhamad Mahroji, Arif Hidayat   +3 more
core  

Machine learning guided identification and molecular dynamics evaluation of candidate SARS-CoV-2 main protease inhibitors from

In Silico Research in Biomedicine
SARS CoV 2 main protease (Mpro) is an essential cysteine protease and a validated antiviral target. This study investigated GC MS identified phytochemicals from Xeromphis nilotica stem bark as potential Mpro inhibitory scaffolds using an integrated ...
Mohammed Mustapha Mohammed, Mustafa Alhaji Isa   +1 more
doaj   +1 more source

IN SILICO ANALYSIS OF BIOACTIVITY POTENTIAL AND PHARMACOKINETIC CHARACTERISTICS OF GRASS JELLY (Cyclea barbata) SECONDARY METABOLITES USING PASS ONLINE AND SWISSADME

Green grass jelly (Cyclea barbata Miers) is a medicinal plant that contains various secondary metabolites with potential as sources of phytopharmaceutical candidates.
Ana Maria Susana, Wildan Yudistira, Ebenezer, Abdurrohman Rosyid, Dimas Tama Suryadinata, Rofi Sufyan Zaki, Oktaviola Dea, Dodi Iskandar   +7 more
core   +1 more source

Machine Learning-Based Prediction of Rule Violations for Drug-Likeness Assessment in Peptide Molecules Using Random Forest Models

Peptide therapeutics often fall outside classical small-molecule heuristics, such as Lipinski’s Rule of Five (Ro5), motivating the development of adapted filters and data-driven approaches to early drug-likeness assessment.
Dimana Dimitrova, Momchil Lambev, Silviya Mihaylova   +2 more
core   +1 more source

Network Pharmacology and Molecular Docking Analysis of Nephelium lappaceum (Rambutan) Compounds as Potential Alternative Treatments for Lung Cancer

Introduction: Lung cancer is characterized by high mortality rates and poor prognosis, further requiring alternative therapies owing to the adverse effects of conventional chemotherapy.
Utami, Dwi, Putri, Rachma Greta Perdana, Farid, Muhammad   +2 more
core   +1 more source

Physicochemical, Predicted ADME, and Structural Positioning of Azelaic Acid Within an Endocrine Oncology Reference Framework. [PDF]

Pharmaceuticals (Basel)
Jurj ED, Voicu A, Colibășanu D, Voicu M, Nicolov M, Udrescu L.   +5 more
europepmc   +1 more source

Investigation of In Vitro α-Amylase Inhibitory, Antioxidant, Phytochemical Profiling, Molecular Docking, and Swiss ADME Analysis of Magnolia zotictla. [PDF]

Chem Biodivers
Zahoor M, Shah U, Bibi M, Khan A, Haseena, Alotaibi A.   +5 more
europepmc   +1 more source

QSAR-Guided In Silico Design of Piperazinylanthranilamide Factor Xa Inhibitors: Applicability-Domain Assessment, ADMET Profiling, Molecular Docking, Molecular Dynamics, and MM/GBSA. [PDF]

Int J Mol Sci
Gordon P, Janiak M, Gackowski M, Zielińska-Pisklak M, Szeleszczuk Ł.   +4 more
europepmc   +1 more source

Identification of novel peripherally restricted risperidone-like dopamine D2 receptor antagonists for prolactin-mediated neuroprotection through a multi-stage in silico screening. [PDF]

PLoS One
Kim S, Jo WH, Cha JO, Kim MS.
europepmc   +1 more source

The Beekeeping Sector of Kazakhstan and Contributions to the Pharmaceutical Industry: Promising Flavonoids with the Pharmacokinetic Properties Via the Computational Evaluations. [PDF]

F1000Res
Kaya Ş, Selamoglu Z, Durna Daştan S, Gaipov T, Daştan T, Salybekova N.   +5 more
europepmc   +1 more source