SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules [PDF]
Scientific Reports, 2017 To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur.
Antoine Daina +2 more
exaly +6 more sources
In Silico SwissADME Analysis of Antibacterial NHC–Silver Acetates and Halides Complexes
Applied Sciences (Switzerland)This study investigates the antibacterial N-heterocyclic carbene (NHC)–silver complexes using the SwissADME platform, a web-based tool developed by the Swiss Institute of Bioinformatics (SIB).
Jarosław Sączewski +2 more
exaly +4 more sources
ChemistryOpen, 2023 Rotenone is a naturally occurring compound shown to exhibit antiproliferative activity against various cancer cell lines, indicating its potential as a lead anticancer agent.
Monissa C Paderes
exaly +4 more sources
Computational Identification of Blood–Brain Barrier-Permeant Microbiome Metabolites with Binding Affinity to Neurotransmitter Receptors in Neurodevelopmental Disorders [PDF]
MoleculesThe gut microbiome produces thousands of metabolites with potential to modulate central nervous system function through peripheral or direct neural mechanisms.
Ricardo E. Buendia-Corona +5 more
doaj +2 more sources
Novel Piperidone Hydrazine Carbodithioate Derivative: Synthesis, In Silico Drug-Likeness Analysis and Anticancer Properties [PDF]
Orbital: The Electronic Journal of ChemistryAn efficient synthesis of a novel compound of hydrazine carbodithioate derivative of piperidone, (E)-methyl-2-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazinecarbodithioate (1), was performed using methyl dithiocarbazinate and 3-methyl-2,6 ...
Dr. Athavan Alias Anand Selvam
doaj +3 more sources
Untargeted GC–MS metabolic profiling of Eurotium chevalieri AUMC 16390 (PX498623) reveals a putative steroidal metabolite with antibacterial and anti-inflammatory potential [PDF]
BMC BiotechnologyBackground This study investigated the exometabolome bioactive metabolites produced by Eurotium chevalieri AUMC 16,390 (accession number PX498623), a strain identified through ITS rDNA sequencing with 100% identity.
O. M. O. El-Maghraby +4 more
doaj +2 more sources
Design and Synthesis of Caffeine-Based Derivatives with Antioxidant and Neuroprotective Activity: In Vitro Evaluation and SwissADME Profiling [PDF]
AntioxidantsOxidative stress and excitotoxicity are key contributors to neuronal damage in various neurodegenerative diseases. Caffeine, a widely used neuroactive compound with moderate antioxidant properties, may benefit from structural modifications to enhance its
Denitsa Stefanova +6 more
doaj +2 more sources
In silico analysis, synthesis and biological evaluation of DHFR inhibitors [PDF]
Folia Medica, 2021 Introduction: Malaria is one of the varieties of fatal diseases caused by a protozoan parasite that is now considered to be the greatest global health challenge. A parasite of Plasmodium species triggers it transmitting the disease to humans by the bites
Chaitali Lad +6 more
doaj +3 more sources
Automating Pharmacokinetic Predictions in \u3cem\u3eArtemisia\u3c/em\u3e [PDF]
, 2023 Pharmacokinetics (PK) is the time course of a compound in the body that is dependent on mechanisms of absorption, distribution, metabolism, and excretion or ADME.
Younan, Celin
core +1 more source
Medical Sciences Forum, 2022 Steroidal compounds that contain a heterocyclic ring or heteroatom in their structure usually possess good anticancer activity. The main goal of modern medicinal chemistry is to find new potent agonists or antagonists of naturally occurring hormones for ...
Milica Stevanović, Ivana Kuzminac
doaj +1 more source