Identification of potent indolizine derivatives against Mycobacterial tuberculosis: In vitro anti-TB properties, in silico target validation, molecular docking and dynamics studies.

[1]  Asaad Mohammed Babker,et al.  Non-steroidal anti-inflammatory drugs and biomarkers: A new paradigm in colorectal cancer , 2023, Frontiers in Medicine.

[2]  Pramod C. Nair,et al.  Comparative Assessment of Docking Programs for Docking and Virtual Screening of Ribosomal Oxazolidinone Antibacterial Agents , 2023, Antibiotics.

[3]  J. Sachs,et al.  Nimesulide, a COX-2 inhibitor, sensitizes pancreatic cancer cells to TRAIL-induced apoptosis by promoting DR5 clustering † , 2023, Cancer biology & therapy.

[4]  L. Mourey,et al.  Urea derivatives carrying a thiophenylthiazole moiety: Design, synthesis, and evaluation of antitubercular and InhA inhibitory activities , 2022, Drug development research.

[5]  A. Mulholland,et al.  Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction. , 2022, Future medicinal chemistry.

[6]  T. von Woedtke,et al.  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors , 2022, RSC medicinal chemistry.

[7]  N. Al-Shar’i,et al.  In vitro anti-TB properties, in silico target validation, molecular docking and dynamics studies of substituted 1,2,4-oxadiazole analogues against Mycobacterium tuberculosis , 2021, Journal of enzyme inhibition and medicinal chemistry.

[8]  N. Al-Shar’i,et al.  Anti-tubercular activity and molecular docking studies of indolizine derivatives targeting mycobacterial InhA enzyme , 2021, Journal of enzyme inhibition and medicinal chemistry.

[9]  V. Tiwari,et al.  Tuberculosis: An Update on Pathophysiology, Molecular Mechanisms of Drug Resistance, Newer Anti-TB Drugs, Treatment Regimens and Host-Di-rected Therapies. , 2020, Current topics in medicinal chemistry.

[10]  K. N. Venugopala,et al.  Current advances in the clinical development of anti-tubercular agents. , 2020, Tuberculosis.

[11]  M. Mahomoodally,et al.  Anti-Tubercular Properties of 4-Amino-5-(4-Fluoro-3- Phenoxyphenyl)-4H-1,2,4-Triazole-3-Thiol and Its Schiff Bases: Computational Input and Molecular Dynamics , 2020, Antibiotics.

[12]  N. Al-Shar’i Tackling COVID-19: identification of potential main protease inhibitors via structural analysis, virtual screening, molecular docking and MM-PBSA calculations , 2020, Journal of biomolecular structure & dynamics.

[13]  K. N. Venugopala,et al.  Cytotoxicity and Antimycobacterial Properties of Pyrrolo[1,2-a]quinoline Derivatives: Molecular Target Identification and Molecular Docking Studies , 2020, Antibiotics.

[14]  D. Chopra,et al.  Structural investigation of methyl 3-(4-fluorobenzoyl)-7-methyl-2-phenylindolizine-1-carboxylate, an inhibitory drug towards Mycobacterium tuberculosis , 2020, Acta crystallographica. Section E, Crystallographic communications.

[15]  H. Kumalo,et al.  In silico Design and Synthesis of Tetrahydropyrimidinones and Tetrahydropyrimidinethiones as Potential Thymidylate Kinase Inhibitors Exerting Anti-TB Activity Against Mycobacterium tuberculosis , 2020, Drug design, development and therapy.

[16]  D. Sriram,et al.  Discovery of hydrazone containing thiadiazoles as Mycobacterium tuberculosis growth and enoyl acyl carrier protein reductase (InhA) inhibitors. , 2020, European journal of medicinal chemistry.

[17]  A. Spek checkCIF validation ALERTS: what they mean and how to respond , 2020, Acta crystallographica. Section E, Crystallographic communications.

[18]  K. Mlisana,et al.  Resazurin microtitre plate assay and Sensititre® MycoTB for detection of Mycobacterium tuberculosis resistance in a high tuberculosis resistance setting , 2019, African journal of laboratory medicine.

[19]  Pharit Kamsri,et al.  Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography , 2019, J. Chem. Inf. Model..

[20]  M. Attimarad,et al.  Anti-Tubercular Activity of Substituted 7-Methyl and 7-Formylindolizines and In Silico Study for Prospective Molecular Target Identification , 2019, Antibiotics.

[21]  Nizar A. Al-Shar’i,et al.  Discovery of a nanomolar inhibitor of the human glyoxalase-I enzyme using structure-based poly-pharmacophore modelling and molecular docking , 2019, Journal of Computer-Aided Molecular Design.

[22]  M. Attimarad,et al.  Anti-tubercular Potency and Computationallyassessed Drug-likeness and Toxicology of Diversely Substituted Indolizines , 2019, Indian Journal of Pharmaceutical Education and Research.

[23]  M. Attimarad,et al.  Computational, crystallographic studies, cytotoxicity and anti-tubercular activity of substituted 7-methoxy-indolizine analogues , 2019, PloS one.

[24]  M. Attimarad,et al.  Synthesis and Structural Elucidation of Novel Benzothiazole Derivatives as Anti-tubercular Agents: In-silico Screening for Possible Target Identification. , 2019, Medicinal chemistry (Shariqah (United Arab Emirates)).

[25]  K. N. Venugopala,et al.  Benzothiazole analogs as potential anti-TB agents: computational input and molecular dynamics , 2019, Journal of biomolecular structure & dynamics.

[26]  C. Oh,et al.  Thieno[2,3-d]pyrimidine as a promising scaffold in medicinal chemistry: Recent advances. , 2019, Bioorganic & medicinal chemistry.

[27]  Le Zhang,et al.  An Overview of Scoring Functions Used for Protein–Ligand Interactions in Molecular Docking , 2019, Interdisciplinary Sciences: Computational Life Sciences.

[28]  A. Saxena,et al.  Mycobacterial tuberculosis Enzyme Targets and their Inhibitors. , 2019, Current topics in medicinal chemistry.

[29]  A. Tyagi,et al.  Identification of Mycobacterium tuberculosis BioA inhibitors by using structure-based virtual screening , 2018, Drug design, development and therapy.

[30]  R. Duarte,et al.  Risk factors for tuberculosis: diabetes, smoking, alcohol use, and the use of other drugs , 2018, Jornal brasileiro de pneumologia : publicacao oficial da Sociedade Brasileira de Pneumologia e Tisilogia.

[31]  Mohammad A. Hassan,et al.  Computational and experimental exploration of the structure–activity relationships of flavonoids as potent glyoxalase‐I inhibitors , 2018, Drug development research.

[32]  N. Sampson,et al.  Hit Generation in TB Drug Discovery: From Genome to Granuloma , 2018, Chemical reviews.

[33]  Denis Fourches,et al.  Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking , 2018, Journal of Cheminformatics.

[34]  Y. Coovadia,et al.  Antimycobacterial, docking and molecular dynamic studies of pentacyclic triterpenes from Buddleja saligna leaves , 2017, Journal of biomolecular structure & dynamics.

[35]  M. Attimarad,et al.  Molecular modeling studies and anti-TB activity of trisubstituted indolizine analogues; molecular docking and dynamic inputs , 2017, Journal of biomolecular structure & dynamics.

[36]  B. Finzel,et al.  Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis. , 2017, Journal of medicinal chemistry.

[37]  N. Bragazzi,et al.  The history of tuberculosis: from the first historical records to the isolation of Koch's bacillus , 2017, Journal of preventive medicine and hygiene.

[38]  Robert H Bates,et al.  Identification of KasA as the cellular target of an anti-tubercular scaffold , 2016, Nature Communications.

[39]  M. Attimarad,et al.  Design, synthesis, and characterization of (1-(4-aryl)- 1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis , 2016, Drug design, development and therapy.

[40]  G. Bloemberg,et al.  Acquired Resistance to Bedaquiline and Delamanid in Therapy for Tuberculosis. , 2015, The New England journal of medicine.

[41]  M. Doležal,et al.  Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors as potential antituberculotics: development in the past decade , 2015, Journal of enzyme inhibition and medicinal chemistry.

[42]  Feng Liu,et al.  Fragment-based exploration of binding site flexibility in Mycobacterium tuberculosis BioA. , 2015, Journal of medicinal chemistry.

[43]  Ji Yeon Lee Diagnosis and Treatment of Extrapulmonary Tuberculosis , 2015, Tuberculosis and respiratory diseases.

[44]  G. Sheldrick SHELXT – Integrated space-group and crystal-structure determination , 2015, Acta crystallographica. Section A, Foundations and advances.

[45]  Alimuddin Zumla,et al.  Totally-drug-resistant tuberculosis: hype versus hope. , 2014, The Lancet. Respiratory medicine.

[46]  Martin J. Mueller,et al.  Structural Basis for the Recognition of Mycolic Acid Precursors by KasA, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis * , 2013, The Journal of Biological Chemistry.

[47]  G. Friedland,et al.  Transmission of Tuberculosis in Resource-Limited Settings , 2013, Current HIV/AIDS Reports.

[48]  E. M. Gedawy,et al.  Synthesis and anticancer activity of novel 2-pyridyl hexahyrocyclooctathieno[2,3-d]pyrimidine derivatives. , 2013, European journal of medicinal chemistry.

[49]  Y. Coovadia,et al.  Synthesis and Antitubercular Activity of 2‐(substituted phenyl/benzyl‐amino)‐6‐(4‐chlorophenyl)‐5‐(methoxycarbonyl)‐4‐methyl‐3,6‐dihydropyrimidin‐1‐ium Chlorides , 2013, Chemical biology & drug design.

[50]  Louis J. Farrugia,et al.  WinGX and ORTEP for Windows: an update , 2012 .

[51]  M. Pasca,et al.  Chemical synthesis and biological evaluation of triazole derivatives as inhibitors of InhA and antituberculosis agents. , 2012, European journal of medicinal chemistry.

[52]  M. Pasca,et al.  Synthesis and biological activities of triazole derivatives as inhibitors of InhA and antituberculosis agents. , 2011, European journal of medicinal chemistry.

[53]  F. Albericio,et al.  Total synthesis of a depsidomycin analogue by convergent solid‐phase peptide synthesis and macrolactonization strategy for antitubercular activity , 2011, Journal of peptide science : an official publication of the European Peptide Society.

[54]  J. Sacchettini,et al.  Structural characterization of the Mycobacterium tuberculosis biotin biosynthesis enzymes 7,8-diaminopelargonic acid synthase and dethiobiotin synthetase . , 2010, Biochemistry.

[55]  T. Govender,et al.  Design, synthesis, characterization, and antibacterial activity of {5-chloro-2-[(3-substitutedphenyl-1,2,4-oxadiazol-5-yl)-methoxy]-phenyl}-(phenyl)-methanones. , 2010, European journal of medicinal chemistry.

[56]  T. Brown,et al.  Exploratory Factor Analysis: A Five-Step Guide for Novices , 2010 .

[57]  P. Tonge,et al.  Crystal structures of Mycobacterium tuberculosis KasA show mode of action within cell wall biosynthesis and its inhibition by thiolactomycin. , 2009, Structure.

[58]  G. Besra,et al.  The Mycobacterium tuberculosis FAS‐II condensing enzymes: their role in mycolic acid biosynthesis, acid‐fastness, pathogenesis and in future drug development , 2007, Molecular microbiology.

[59]  I. Muegge PMF scoring revisited. , 2006, Journal of medicinal chemistry.

[60]  Robin Taylor,et al.  Mercury: visualization and analysis of crystal structures , 2006 .

[61]  C. Venkatachalam,et al.  LigScore: a novel scoring function for predicting binding affinities. , 2005, Journal of molecular graphics & modelling.

[62]  C. Volker,et al.  Purification and Biochemical Characterization of theMycobacterium tuberculosis β-Ketoacyl-acyl Carrier Protein Synthases KasA and KasB* , 2001, The Journal of Biological Chemistry.

[63]  C. Gradmann Robert Koch and the pressures of scientific research: tuberculosis and tuberculin. , 2001, Medical History.

[64]  J. Kornblum,et al.  Multicenter Laboratory Validation of Susceptibility Testing of Mycobacterium tuberculosis against Classical Second-Line and Newer Antimicrobial Drugs by Using the Radiometric BACTEC 460 Technique and the Proportion Method with Solid Media , 1999, Journal of Clinical Microbiology.

[65]  Y. Martin,et al.  A general and fast scoring function for protein-ligand interactions: a simplified potential approach. , 1999, Journal of medicinal chemistry.

[66]  Ajay N. Jain Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities , 1996, J. Comput. Aided Mol. Des..

[67]  D. G. Altman,et al.  Statistics Notes: Measurement error and correlation coefficients , 1996 .

[68]  Gennady M Verkhivker,et al.  Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming. , 1995, Chemistry & biology.

[69]  S. Moreland,et al.  Dihydropyrimidine calcium channel blockers. 4. Basic 3-substituted-4-aryl-1,4-dihydropyrimidine-5-carboxylic acid esters. Potent antihypertensive agents. , 1992, Journal of medicinal chemistry.

[70]  G Middlebrook,et al.  Automatable radiometric detection of growth of Mycobacterium tuberculosis in selective media. , 1977, The American review of respiratory disease.

[71]  P. Escalante Tuberculosis , 1904, Annals of Internal Medicine.

[72]  K. Venugopala Design, Microwave Assisted Synthesis and Characterization of Substituted 1,2,4-Oxadiazole Analogues as Promising Pharmacological Agents , 2017 .

[73]  G. Sheldrick A short history of SHELX. , 2008, Acta crystallographica. Section A, Foundations of crystallography.