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Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water
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inferred← citeshttps://doi.org/10.1016/j.abb.2024.110159openalex-snapshot
Synthesis of N-substituted 4-phenyl-2-aminothiazole derivatives and investigation of their inhibition properties against hCA I, II, and AChE enzymes
inferred← citeshttps://doi.org/10.1016/j.abb.2025.110491openalex-snapshot
A new series of naphthyl-thiosemicarbazone and thio/carbohydrazone derivatives: Synthesis, spectroscopic elucidation, dual enzyme inhibition targeting carbonic anhydrase/ acetylcholinesterase and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.abb.2025.110515openalex-snapshot
New 1,2,3-triazole derivatives as acetylcholinesterase and carbonic anhydrase inhibitors: Synthesis, molecular docking, and solubility
inferred← citeshttps://doi.org/10.1016/j.abb.2025.110594openalex-snapshot
Molecular and structural characterization of ureido-benzenesulfonamides as dual inhibitors of aldose reductase and cholinesterases
inferred← citeshttps://doi.org/10.1016/j.aquatox.2025.107607openalex-snapshot
In vivo and in silico assessment of endocrine disruption in Clarias gariepinus exposed to methylparaben, chloroxylenol, and benzalkonium chloride
inferred← citeshttps://doi.org/10.1016/j.arabjc.2018.02.017openalex-snapshot
Synthesis of N'-(Quinazolin-4-yl)isonicotinohydrazides and their biological screening, docking and ADME studies
inferred← citeshttps://doi.org/10.1016/j.arabjc.2021.103585openalex-snapshot
Forging of nicotine for the effective management of diabetic wounds: A hybrid of scaffold hopping and molecular dynamics simulation approaches
inferred← citeshttps://doi.org/10.1016/j.bbrc.2024.150627openalex-snapshot
Unraveling the molecular basis for effective regulation of integrin α5β1 for enhanced therapeutic interventions
inferred← citeshttps://doi.org/10.1016/j.bcp.2005.12.026openalex-snapshot
Structure-based drug design meets the ribosome
inferred← citeshttps://doi.org/10.1016/j.bioorg.2017.07.009openalex-snapshot
Synthesis, α -glucosidase inhibitory activity and in silico study of tris -indole hybrid scaffold with oxadiazole ring: As potential leads for the management of type-II diabetes mellitus
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.103897openalex-snapshot
Synthesis, characterization, inhibition effects, and molecular docking studies as acetylcholinesterase, α-glycosidase, and carbonic anhydrase inhibitors of novel benzenesulfonamides incorporating 1,3,5-triazine structural motifs
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.105473openalex-snapshot
Biological effects of bis-hydrazone compounds bearing isovanillin moiety on the aldose reductase
inferred← citeshttps://doi.org/10.1016/j.bioorg.2024.107221openalex-snapshot
Novel spiroindoline derivatives targeting aldose reductase against diabetic complications: Bioactivity, cytotoxicity, and molecular modeling studies
inferred← citeshttps://doi.org/10.1016/j.biopha.2025.118603openalex-snapshot
N-Methyl-N-((1-methyl-5-(3-(piperidin-1-yl)propoxy)-1H-benzo[d]imidazol-2-yl)methyl)prop-2-yn-1-amine (MBA-159), a new multitarget small molecule for the therapy of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1016/j.biopha.2025.118615openalex-snapshot
Structure-based discovery of a novel nuclear receptor PPARγ inhibitor: Implications for obesity and metabolic disease intervention
inferred← citeshttps://doi.org/10.1016/j.biotechadv.2017.07.007openalex-snapshot
Valorisation of softwood bark through extraction of utilizable chemicals. A review
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.09.020openalex-snapshot
In vitro and in vivo antimalarial activity of peptidomimetic protein farnesyltransferase inhibitors with improved membrane permeability
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.03.064openalex-snapshot
Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.02.049openalex-snapshot
The identification of novel PLC-γ inhibitors using virtual high throughput screening
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.11.018openalex-snapshot
Pyrazole clubbed triazolo[1,5-a]pyrimidine hybrids as an anti-tubercular agents: Synthesis, in vitro screening and molecular docking study
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.10.041openalex-snapshot
Ionic liquid mediated stereoselective synthesis of alanine linked hybrid quinazoline-4(3H)-one derivatives perturbing the malarial reductase activity in folate pathway
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.06.038openalex-snapshot
Green synthesis, biological evaluation, molecular docking studies and 3D-QSAR analysis of novel phenylalanine linked quinazoline-4(3H)-one-sulphonamide hybrid entities distorting the malarial reductase activity in folate pathway
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.115128openalex-snapshot
Rational design, synthesis and biological profiling of new KDM4C inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2022.117111openalex-snapshot
Exploration of 1,2,3-triazole linked benzenesulfonamide derivatives as isoform selective inhibitors of human carbonic anhydrase
inferred← citeshttps://doi.org/10.1016/j.bmcl.2003.11.062openalex-snapshot
QSAR Studies of PC-3 cell line inhibition activity of TSA and SAHA-like hydroxamic acids
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.08.145openalex-snapshot
A practical deuterium-free NMR method for the rapid determination of 1-octanol/water partition coefficients of pharmaceutical agents
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.10.002openalex-snapshot
Synthesis, antimicrobial evaluation and QSAR studies of novel piperidin-4-yl-5-spiro-thiadiazoline derivatives
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.07.098openalex-snapshot
Structure based molecular design, synthesis and biological evaluation of α-pyrone analogs as anti-HSV agent
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.09.072openalex-snapshot
Structure based medicinal chemistry approach to develop 4-methyl-7-deazaadenine carbocyclic nucleosides as anti-HCV agent
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.06.029openalex-snapshot
Docking based virtual screening and molecular dynamics study to identify potential monoacylglycerol lipase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.06.082openalex-snapshot
Preparation, biological evaluation and molecular docking study of imidazolyl dihydropyrimidines as potential Mycobacterium tuberculosis dihydrofolate reductase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.11.048openalex-snapshot
Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.04.026openalex-snapshot
Sulfoximines as ATR inhibitors: Analogs of VE-821
inferred← citeshttps://doi.org/10.1016/j.bmcl.2025.130417openalex-snapshot
1,4-Naphthoquinone thiazole urea hybrids bearing morpholine/piperazine: synthesis, crystal structure, aldose reductase and α-glycosidase enzyme inhibition, molecular docking, and electrochemical interaction with dsDNA
inferred← citeshttps://doi.org/10.1016/j.ces.2014.12.006openalex-snapshot
Molecular density functional theory for multiscale modeling of hydration free energy
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.12.011openalex-snapshot
DFT derived solvation models for organic compounds in alkane solvents
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2004.03.027openalex-snapshot
Solvent molecular descriptors on poly(d, l-lactide-co-glycolide) particle size in emulsification–diffusion process
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.11.005openalex-snapshot
Computational insights into factor affecting the potency of diaryl sulfone analogs as Escherichia coli dihydropteroate synthase inhibitors
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108289openalex-snapshot
Unveiling novel type 1 inhibitors for targeting LIM kinase 2 (LIMK2) for cancer therapeutics: An integrative pharmacoinformatics approach
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2020.103850openalex-snapshot
Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2021.104946openalex-snapshot
Computational investigation to identify potent inhibitors of the GTPase-Kirsten RAt sarcoma virus (K-Ras) mutants G12C and G12D
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.02.008openalex-snapshot
Lattice energy calculation – A quick tool for screening of cocrystals and estimation of relative solubility. Case of flavonoids
inferred← citeshttps://doi.org/10.1016/j.csbr.2025.100033openalex-snapshot
Unlocking potential natural products from African sources targeting overexpressed estrogen receptor alpha (ERα) in breast cancer: in silico studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.12.028openalex-snapshot
Design and in silico screening of combinatorial library of antimalarial analogs of triclosan inhibiting Plasmodium falciparum enoyl-acyl carrier protein reductase
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.01.029openalex-snapshot
Synthesis, stereochemistry, antimicrobial evaluation and QSAR studies of 2,6-diaryltetrahydropyran-4-one thiosemicarbazones
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.01.056openalex-snapshot
Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.10.061openalex-snapshot
4-Aminoquinoline-Pyrimidine hybrids: Synthesis, antimalarial activity, heme binding and docking studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.11.057openalex-snapshot
Design, synthesis and evaluation of 4-aminoquinoline-purine hybrids as potential antiplasmodial agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.02.012openalex-snapshot
Novel 2,3-disubstituted quinazoline-4(3H)-one molecules derived from amino acid linked sulphonamide as a potent malarial antifolates for DHFR inhibition
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.03.033openalex-snapshot
Synthesis, antiamoebic activity and docking studies of metronidazole-triazole-styryl hybrids
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.06.044openalex-snapshot
Tacripyrimidines, the first tacrine-dihydropyrimidine hybrids, as multi-target-directed ligands for Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.07.046openalex-snapshot
Synthesis and biological evaluation of dihydroquinoline carboxamide derivatives as anti-tubercular agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113426openalex-snapshot
Design, synthesis, and biological evaluation of diosgenin-indole derivatives as dual-functional agents for the treatment of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113532openalex-snapshot
Discovery of pyrrole derivatives for the treatment of glioblastoma and chronic myeloid leukemia
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118935openalex-snapshot
Design, semi-synthesis and biological evaluation of grandiflorenic acid derivatives as potent covalent NLRP3 inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejpb.2019.09.010openalex-snapshot
Structure-based discovery of a new protein-aggregation breaking excipient
inferred← citeshttps://doi.org/10.1016/j.ejps.2019.04.003openalex-snapshot
The mechanisms of pharmacokinetic food-drug interactions – A perspective from the UNGAP group
inferred← citeshttps://doi.org/10.1016/j.fluid.2009.08.005openalex-snapshot
The fifth industrial fluid properties simulation challenge
inferred← citeshttps://doi.org/10.1016/j.fluid.2011.06.014openalex-snapshot
Mutual solubilities study for binary mixtures of dipropylene glycol dimethyl ether and water via molecular dynamics simulation and AMOEBA polarizable force field
inferred← citeshttps://doi.org/10.1016/j.fluid.2015.05.042openalex-snapshot
Toward high-throughput predictions of the hydration free energies of small organic molecules from first principles
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.04.001openalex-snapshot
The ninth industrial fluid properties simulation challenge
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2020.09.043openalex-snapshot
Thiazolyl-pyrazoline derivatives: In vitro and in silico evaluation as potential acetylcholinesterase and carbonic anhydrase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.124232openalex-snapshot
Discovery of novel benzenesulfonamides incorporating 1,2,3-triazole scaffold as carbonic anhydrase I, II, IX, and XII inhibitors
inferred← citeshttps://doi.org/10.1016/j.jelechem.2008.07.001openalex-snapshot
Study of the solvent effect on the quality of dodecanethiol self-assembled monolayers on polycrystalline gold
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.06.006openalex-snapshot
Design of peptidomimetic inhibitors of aspartic protease of HIV-1 containing –PheΨPro– core and displaying favourable ADME-related properties
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.10.010openalex-snapshot
Pharmacophore modeling and virtual screening studies to design potential COMT inhibitors as new leads
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.04.018openalex-snapshot
In Silico study of the active site of Helicobacter pylori urease and its inhibition by hydroxamic acids
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.08.008openalex-snapshot
Diarylcyclopropane hydroxamic acid inhibitors of histone deacetylase 4 designed by combinatorial approach and QM/MM calculations
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107901openalex-snapshot
Predicting aqueous solubility by QSPR modeling
inferred← citeshttps://doi.org/10.1016/j.jocs.2015.05.003openalex-snapshot
Assessment of molecular binding of Hoechst 33258 analogues into DNA using docking and MM/GBSA approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.09.045openalex-snapshot
Molecular dynamics study of the local structure and diffusivity of partially miscible water/n-alcohols binary mixtures
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112449openalex-snapshot
Solubility and solvation free energy of a cardiovascular drug, LASSBio-294, in ionic liquids: A computational study
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125558openalex-snapshot
Bioactivity, cytotoxicity, and molecular modeling studies of novel sulfonamides as dual inhibitors of carbonic anhydrases and acetylcholinesterase
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.08.018openalex-snapshot
Novel N-thioamide analogues of pyrazolylpyrimidine based piperazine: Design, synthesis, characterization, in-silico molecular docking study and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.025openalex-snapshot
Thiazole fused thiosemicarbazones: Microwave-assisted synthesis, biological evaluation and molecular docking study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.01.091openalex-snapshot
Design, synthesis, biological evaluation and computational study of novel triazolo [4,3-a]pyrazin analogues
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127670openalex-snapshot
Ligand-based pharmacophore filtering, atom based 3D-QSAR, virtual screening and ADME studies for the discovery of potential ck2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131491openalex-snapshot
Discovery of tetrahydro-β-carboline- and indole-based derivatives as promising phosphodiesterase-4 inhibitors: Synthesis, biological evaluation, and molecular modeling studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133450openalex-snapshot
Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone – BPAMC
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134783openalex-snapshot
The synthesis, biological evaluation and in silico studies of asymmetric 3,5-diaryl-rhodanines as novel inhibitors of human carbonic anhydrase isoenzymes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135077openalex-snapshot
A novel series of thiosemicarbazone hybrid scaffolds: Design, synthesis, DFT studies, metabolic enzyme inhibition properties, and molecular docking calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137137openalex-snapshot
“Design, Synthesis, and Molecular Docking Analysis of Novel Benzo[4,5]imidazo[1,2-a]pyrimidine Hybrids Targeting Plasmodium falciparum DHFR: A Comprehensive In Silico and Biological Study”
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137365openalex-snapshot
New naphthoquinone thiazole hybrids as carbonic anhydrase and cholinesterase inhibitors: Synthesis, crystal structure, molecular docking, and acid dissociation constant
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137549openalex-snapshot
Solar irradiation driven catalytic dye degradation by novel biosynthesized zinc oxide nanoparticles (ZnO–NPs) from Barleria mysorensis: Kinetics, reusability and mineralization studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141738openalex-snapshot
Microwave-assisted synthesis and computational studies of benzothiazole clubbed 1-thia-4-azaspiro[4,4]nonan-3-one derivatives as anti-cancer, anti-microbial and anti-oxidant agent
inferred← citeshttps://doi.org/10.1016/j.peptides.2004.09.020openalex-snapshot
Protegrin structure–activity relationships: using homology models of synthetic sequences to determine structural characteristics important for activity
inferred← citeshttps://doi.org/10.1016/j.polymer.2024.127262openalex-snapshot
Non-covalent interactions in action: Advancing eutectogels for enhanced stability and performance
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