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DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles
Evaluation of chemical drug-likeness is essential for the discovery of high-quality drug candidates while avoiding unwarranted biological and...
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Reversed-phase thin-layer chromatography and ultra-performance liquid chromatography/mass spectrometry to estimate the drug likeness of phosphodiesterase 10A inhibitors with phthalimide core
Lipophilicity is a physicochemical parameter well known as a decisive factor for predicting the successful development of a drug. Thus, a balance...
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Discovery of new 2,4-diaminopyrimidines derivatives as EGFRT790M kinase inhibitors: a structure-based approach with DFT calculation, drug-likeness, ADME-toxicity properties evaluation and MD simulation
Cancer of the lung is known to be the principal cause of tumour-linked mortality worldwide. Non-small cell lung cancer (NSCLC) is the most common and...
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Design, Synthesis, Molecular Docking, Drug-Likeness/ADMET and Molecular Dynamics Studies of Thiazolyl Benzenesulfonamide Carboxylates as Antimalarial Agents
In this work, nine novel thiazole derivatives of substituted benzenesulfonamide carboxylate were designed, synthesized and characterized ( 1 H NMR, 13 C...
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Identification of Potential Hits against Fungal Lysine Deacetylase Rpd3 via Molecular Docking, Molecular Dynamics Simulation, DFT, In-Silico ADMET and Drug-Likeness Assessment
Fungal histone deacetylases (HDACs) are enzymes known for their crucial role in gene expression regulation through histone deacetylation, leading to...
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Synthesis and Characterization of New Oxime Ligand and Its Cu(II) Complex: DFT Calculations, in Vitro Antibacterial Activity, Drug-Likeness Properties, and Molecular Docking Studies
AbstractIn this study, 1,2-phenylenediamine-bis(isonitrosomethoxy- p -tolil keton) ligand and its Cu metal complex were synthesized and its structure...
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Efficient Synthesis of New Fused Thiadiazines and Their Spectroscopic, In Silico Drug Likeness, and ADME Properties
AbstractA series of novel fused thiadiazine derivatives have been simply synthesized through the reaction of hydrazinecarbodithioic acid with various...
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Structure-based virtual screening of mangiferin derivatives with antidiabetic action: a molecular docking and dynamics study and MPO-based drug-likeness approach
Extracts from Mangifera indica leaves and its main component, mangiferin, have proven antidiabetic activity. In this study, mangiferin and its...
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Glutamic acid-catalyzed synthesis of dihydroquinazolinone: anticancer activity, electrochemical behavior, molecular docking, dynamics, simulations and drug-likeness studies
An efficient one-pot multi-component reaction (MCR) of 2,3-dihydro-4(1 H )-quinazolinone derivative achieved by the reaction of aryl/heteroaryl...
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Identification of novel NLRP3 inhibitors: a comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation
This research, employing computational methodologies, aimed to discover potential inhibitors for the nucleotide-binding oligomerization domain-like...
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Ciprofloxacin analogues: drug likeness, biological and molecular docking studies
The search for new antimicrobial agents due to the development of antimicrobial resistance is one of the greatest points of concern among medicinal...
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Chemometric Study, Homology Modeling of G Protein-Coupled Bile Acids Receptor (GPBAR_HUMAN) of Type-2 Diabetes Mellitus, Virtual Screening Evaluation, Drug-Likeness and ADME Prediction for Newly Designed Compounds
Chemometric validation of the reported experimental activities of nicotinamide and carboxamide analogues against diabetes were determined via ...
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3D-QSAR, drug-likeness, ADMET prediction, and molecular docking studies in silico of novel 5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]quinazoline derivatives as MALT1 protease inhibitors for the treatment of B cell lymphoma
In the present paper, a set of 42 derivatives for 5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]quinazoline are investigated in silico combining...
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Design, Synthesis, Drug-Likeness and In Silico Prediction of Polycyclic Aromatic Schiff base Tethered Organosilatranes
The present article includes the generation of aromatic Schiff base tethered organosilatranes via two step synthetic pathways starting from...
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In Silico Design, Drug-Likeness and ADMET Properties Estimation of Some Substituted Thienopyrimidines as HCV NS3/4A Protease Inhibitors
In this study, we established a QSAR model for studying the antiviral activity of substituted thienopyrimidines derivatives as HCV NS3/4A protease...
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Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson’s Disease
Globally the leading source of disability is neurological disorder. The chronic, complex and rapidly progressive neurological disorder in the world...
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Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study
The phenoxyacetic acid and its derivatives have attracted considerable attention as they have proven to be excellent bioactive herbicides. The...
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Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
In this paper, a data set of [ 3 H] diazepam derivatives was analyzed using various computational methods: molecular docking/dynamic simulations, and...
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2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives
In this work, 2D-quantitative structure–activity relationship (QSAR) studies were performed on a set of 40 indolone derivative hybrids; the 40...
