Identification of N-(4-acetyl-4,5-dihydro-5-(7,8,9-substituted-tetrazolo[1,5-a]-quinolin-4-yl)-1,3,4-thiadiazol-2-yl) acetamide derivatives as potential caspase-3 inhibitors via detailed computational investigations

[1]  Aiping Lu,et al.  ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties , 2021, Nucleic Acids Res..

[2]  Adriano D Andricopulo,et al.  ADMET modeling approaches in drug discovery. , 2019, Drug discovery today.

[3]  E. Winer,et al.  Breast Cancer Treatment. , 2019, JAMA.

[4]  Z. Abbas,et al.  An Overview of Cancer Treatment Modalities , 2018, Neoplasm.

[5]  Uma Pandey.  What is Cervical Cancer , 2017 .

[6]  M. Khaleghian,et al.  DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs , 2015 .

[7]  Hongqian Liu,et al.  Elevated cleaved caspase-3 is associated with shortened overall survival in several cancer types. , 2014, International journal of clinical and experimental pathology.

[8]  J. Hoskeri,et al.  Facile synthesis of novel quinoline derivatives as anticancer agents , 2014, Medicinal Chemistry Research.

[9]  K. Roy,et al.  Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents , 2014, Biosyst..

[10]  Jing Huang,et al.  CHARMM36 all‐atom additive protein force field: Validation based on comparison to NMR data , 2013, J. Comput. Chem..

[11]  Simant Sharma,et al.  Pharmacophore Modeling and Docking Studies on Some Nonpeptide-Based Caspase-3 Inhibitors , 2013, BioMed research international.

[12]  S. van Berkel,et al.  Higher-order multicomponent reactions: beyond four reactants. , 2013, Chemical Society reviews.

[13]  D. Wolan,et al.  Selective detection of caspase-3 versus caspase-7 using activity-based probes with key unnatural amino acids. , 2013, ACS chemical biology.

[14]  W Patrick Walters,et al.  Going further than Lipinski's rule in drug design , 2012, Expert opinion on drug discovery.

[15]  K. Cousins,et al.  Computer review of ChemDraw Ultra 12.0. , 2011, Journal of the American Chemical Society.

[16]  David S. Goodsell,et al.  AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..

[17]  Jóhannes Reynisson,et al.  Benchmarking the reliability of QikProp. Correlation between experimental and predicted values , 2008 .

[18]  J. Bajorath,et al.  Docking and scoring in virtual screening for drug discovery: methods and applications , 2004, Nature Reviews Drug Discovery.

[19]  N. Chandrasekaran,et al.  Molecular dynamic simulations of uniaxial tension at nanoscale of semiconductor materials for micro-electro-mechanical systems (MEMS) applications , 2003 .

[20]  Fan Zhang,et al.  Down-regulation of caspase 3 in breast cancer: a possible mechanism for chemoresistance , 2002, Oncogene.

[21]  Yigong Shi,et al.  Mechanisms of caspase activation and inhibition during apoptosis. , 2002, Molecular cell.

[22]  J. Glick,et al.  Amifostine pretreatment for protection against cyclophosphamide-induced and cisplatin-induced toxicities: results of a randomized control trial in patients with advanced ovarian cancer. , 1996, Journal of clinical oncology : official journal of the American Society of Clinical Oncology.

[23]  T. Darden,et al.  A smooth particle mesh Ewald method , 1995 .

[24]  Ey,et al.  Caspase-3 Inhibition Prediction of Pyrrolo[3,4-c] Quinoline-1,3-Diones Derivatives Using Computational Tools , 2021, Indian Journal of Pharmaceutical Sciences.

[25]  L. Zitvogel,et al.  Immunological aspects of cancer chemotherapy , 2008, Nature Reviews Immunology.