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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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Biological Activities and Drug-Likeness Properties of Phenol-Based Heterocyclic Compounds
The widespread use of small molecules having heterocyclic rings to design anticancer agents, and the antioxidant potential of their phenolic...
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Evaluation and identification of green pharmacophore as a potent inhibitor of human tyrosinase related protein 1 using molecular drug interaction, drug likeness and ADMET analyses
Skin is the largest organ of human body which is consistently exposed to various abiotic factors. Among all the environmental factors, ultraviolet...
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Chemical Synthesis, Experimental, Molecular Docking and Drug-likeness Studies of Salidroside
The compound salidroside was synthesized through the glucosylation of p-tyrosol. This research prioritizes the purification of salidroside over...
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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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DFT, Hirshfeld Surface, Molecular Docking and Drug Likeness Studies of Medicinally Important Coumarin Molecule
The study involves computational, experimental, analysis of coumarin (1-Benzopyran-2-one) with density functional theory, B3LYP method using 6-311++G...
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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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Synthesis, docking, MD simulation, ADMET, drug likeness, and DFT studies of novel furo[2,3-b]indol-3a-ol as promising Cyclin-dependent kinase 2 inhibitors
A new series of furo[2,3- b ]indol-3 a -ol derivatives was synthesized to investigate their potential as inhibitors of the Cyclin-dependent kinase 2...
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SwissADME Predictions of Drug-Likeness of 5-Nitro Imidazole Derivatives as Potential Antimicrobial and Antifungal Agents
AbstractStructure modification of existing drugs by incorporating different pharmacophores can enhance the biological profile and may impart new...
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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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RETRACTED ARTICLE: Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium
In pursuit of novel antibiotics that could curb the growing trend of multidrug resistance by Salmonella typhimurium , a data set of some cephalosporin...
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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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Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents
BackgroundIn spite of the significant escalation in the depth of our conception and regulation of breast cancer over the past decades, the malady is...
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Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent carbonic anhydrase inhibitors
Pyrazoles are unique bioactive molecules with a versatile biological profile and they have gained an important place on pharmaceutical chemistry....
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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...
