New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies

[1]  M. Mordi,et al.  Carbazole derivatives as promising competitive and allosteric inhibitors of human serotonin transporter: computational pharmacology. , 2023, Journal of biomolecular structure & dynamics.

[2]  M. Bouachrine,et al.  Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches , 2023, Comput. Biol. Chem..

[3]  H. Patel,et al.  Synthesis, Biological Evaluation, and Molecular Modeling Studies of New 1,3,4‐Thiadiazole Derivatives as Potent Antimicrobial Agents , 2023, Chemistry & biodiversity.

[4]  H. Patel,et al.  Molecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase. , 2022, Journal of biomolecular structure & dynamics.

[5]  H. Patel,et al.  Synthesis, docking, and biological investigations of new coumarin-piperazine hybrids as potential antibacterial and anticancer agents , 2022, Journal of Molecular Structure.

[6]  S. Sushanth Kumar,et al.  Introduction of benzyloxy pharmacophore into aryl/heteroaryl chalcone motifs as a new class of monoamine oxidase B inhibitors , 2022, Scientific Reports.

[7]  H. Patel,et al.  Antihypertensive activity of roasted cashew nut in mixed petroleum fractions-induced hypertension: An in vivo and in silico approaches , 2022, Heliyon.

[8]  M. Abdelgawad,et al.  Two dimensional-QSAR and molecular dynamics studies of a selected class of aldoxime- and hydroxy-functionalized chalcones as monoamine oxidase-B inhibitors. , 2022, Journal of biomolecular structure & dynamics.

[9]  H. Patel,et al.  Design, synthesis and molecular docking and ADME studies of novel hydrazone derivatives for AChE inhibitory, BBB permeability and antioxidant effects , 2022, Journal of biomolecular structure & dynamics.

[10]  H. Patel,et al.  Evaluation of oxindole derivatives as a potential anticancer agent against breast carcinoma cells: In vitro, in silico, and molecular docking study. , 2022, Toxicology in vitro : an international journal published in association with BIBRA.

[11]  H. Patel,et al.  Molecular modeling and DFT Studies of Diazenylphenyl derivatives as a Potential HBV and HCV Antiviral Agents , 2022, Chemical Physics Impact.

[12]  B. Alshehri,et al.  In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia , 2022, Scientific Reports.

[13]  J. Mague,et al.  Pyridine Derivatives as Insecticides. Part 3. Synthesis, Crystal Structure, and Toxicological Evaluation of Some New Partially Hydrogenated Isoquinolines against Aphis gossypii (Glover, 1887). , 2022, Journal of agricultural and food chemistry.

[14]  D. Mahapatra,et al.  In-Silico Study of Some Dexamethasone Analogs and Derivatives against SARs-CoV-2 Target: A Cost-Effective Alternative to Remdesivir for Various COVID Phases , 2022, Current Chinese Science.

[15]  G. Batiha,et al.  Identification of promising multi-targeting inhibitors of obesity from Vernonia amygdalina through computational analysis , 2022, Molecular Diversity.

[16]  I. F. Shishkov,et al.  Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide , 2022, Chemical Physics Letters.

[17]  A. Grover,et al.  Immuno-informatics guided designing of a multi-epitope vaccine against Dengue and Zika , 2021, Journal of biomolecular structure & dynamics.

[18]  Marjan Jebeli Javan.  Effect of Multiple & Cooperative Intramolecular Hydrogen Bonding on Polyhydroxylated Thiopyrans Acidities: Detailed View from AIM & NBO Analyses , 2021 .

[19]  A. Ayala,et al.  Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking. , 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[20]  S. Kaul,et al.  Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells , 2020, Journal of biomolecular structure & dynamics.

[21]  J. Mague,et al.  Synthesis, Crystal Structure and Computational Investigation of New 4‐Phenyl‐decahydro‐1H‐1,5‐benzodiazepin‐2‐one as Potent Inhibitor of Mu‐opioid Receptor , 2020 .

[22]  Holger Kruse,et al.  Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory , 2019, J. Comput. Chem..

[23]  Olivier Michielin,et al.  SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules , 2019, Nucleic Acids Res..

[24]  P. Aruna,et al.  A cytotoxicity, optical spectroscopy and computational binding analysis of 4-[3-acetyl-5-(acetylamino)-2-methyl-2,3-dihydro-1,3,4-thiadiazole-2-yl]phenyl benzoate in calf thymus DNA. , 2018, Luminescence : the journal of biological and chemical luminescence.

[25]  Céline M. Labbé,et al.  Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C9*30 , 2018, PloS one.

[26]  B. Zetter,et al.  Synthesis and anticancer activity of novel water soluble benzimidazole carbamates. , 2018, European journal of medicinal chemistry.

[27]  Gemma-Claire Ali,et al.  Validated Screening Tools for Common Mental Disorders in Low and Middle Income Countries: A Systematic Review , 2016, PloS one.

[28]  V. Rahimi-Movaghar,et al.  Incidence of traumatic spinal cord injury worldwide: a systematic review , 2015, European Spine Journal.

[29]  Agnieszka K. Witkiewicz,et al.  The history and future of targeting cyclin-dependent kinases in cancer therapy , 2015, Nature Reviews Drug Discovery.

[30]  Andrea Cavalli,et al.  Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5 , 2014, J. Chem. Inf. Model..

[31]  Tian Lu,et al.  Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..

[32]  Paul Geerlings,et al.  The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory. , 2012, Accounts of chemical research.

[33]  R. Terkeltaub,et al.  Novel evidence-based colchicine dose-reduction algorithm to predict and prevent colchicine toxicity in the presence of cytochrome P450 3A4/P-glycoprotein inhibitors. , 2011, Arthritis and rheumatism.

[34]  R. Uddin,et al.  Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors , 2011, Journal of molecular modeling.

[35]  Julia Contreras-García,et al.  Revealing noncovalent interactions. , 2010, Journal of the American Chemical Society.

[36]  C. Henley,et al.  Design and synthesis of 6-oxo-1,6-dihydropyridines as CDK5 inhibitors. , 2009, Bioorganic & medicinal chemistry letters.

[37]  A. Toro‐Labbé,et al.  Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r). , 2008, Physical chemistry chemical physics : PCCP.

[38]  L. Meijer,et al.  9-cyano-1-azapaullone (cazpaullone), a glycogen synthase kinase-3 (GSK-3) inhibitor activating pancreatic beta cell protection and replication. , 2008, Journal of medicinal chemistry.

[39]  Michael P. Mazanetz,et al.  Untangling tau hyperphosphorylation in drug design for neurodegenerative diseases , 2007, Nature Reviews Drug Discovery.

[40]  P. Ayers,et al.  Woodward-Hoffmann rules in density functional theory: initial hardness response. , 2006, The Journal of chemical physics.

[41]  M. Sanguinetti,et al.  hERG potassium channels and cardiac arrhythmia , 2006, Nature.

[42]  Woody Sherman,et al.  Use of an Induced Fit Receptor Structure in Virtual Screening , 2006, Chemical biology & drug design.

[43]  R. Parthasarathi,et al.  Electrophilicity as a possible descriptor for toxicity prediction. , 2005, Bioorganic & medicinal chemistry.

[44]  Andrea Musacchio,et al.  Mechanism of CDK5/p25 binding by CDK inhibitors. , 2005, Journal of medicinal chemistry.

[45]  Christopher B. Cooper,et al.  Discovery and SAR of 2-aminothiazole inhibitors of cyclin-dependent kinase 5/p25 as a potential treatment for Alzheimer's disease. , 2004, Bioorganic & medicinal chemistry letters.

[46]  Li-Huei Tsai,et al.  Cdk5 deregulation in the pathogenesis of Alzheimer's disease. , 2004, Trends in molecular medicine.

[47]  P. Geerlings,et al.  Conceptual density functional theory. , 2003, Chemical reviews.

[48]  Jane Endicott,et al.  Aloisines, a new family of CDK/GSK-3 inhibitors. SAR study, crystal structure in complex with CDK2, enzyme selectivity, and cellular effects. , 2003, Journal of medicinal chemistry.

[49]  T. Hunter,et al.  Identification of Functional Domains in the Neuronal Cdk5 Activator Protein* , 1997, The Journal of Biological Chemistry.

[50]  Kornelia Polyak,et al.  Mechanism of CDK activation revealed by the structure of a cyclinA-CDK2 complex , 1995, Nature.

[51]  Uwe Koch,et al.  CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY , 1995 .

[52]  S. Benson,et al.  Estimation of heats of formation of organic compounds by additivity methods , 1993 .

[53]  Hermann Stoll,et al.  Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr , 1989 .

[54]  Ralph G. Pearson,et al.  Absolute hardness: companion parameter to absolute electronegativity , 1983 .

[55]  A. D. McLean,et al.  Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .

[56]  D. Cremer,et al.  General definition of ring puckering coordinates , 1975 .

[57]  L. Meijer,et al.  Potent inhibitors of CDK5 derived from roscovitine: synthesis, biological evaluation and molecular modelling. , 2013, Bioorganic & medicinal chemistry letters.

[58]  Laurent Meijer,et al.  Design, synthesis, and testing of an 6-O-linked series of benzimidazole based inhibitors of CDK5/p25. , 2011, Bioorganic & medicinal chemistry.

[59]  Johannes Grotendorst,et al.  Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques , 2007, J. Chem. Inf. Model..

[60]  James S. M. Anderson,et al.  Perturbative perspectives on the chemical reaction prediction problem , 2005 .

[61]  L. Meijer,et al.  Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones. , 2004, Journal of medicinal chemistry.