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Critical Reviews™ in Eukaryotic Gene Expression

年間 6 号発行

ISSN 印刷: 1045-4403

ISSN オンライン: 2162-6502

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 1.6 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 2.2 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 0.3 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00058 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.33 SJR: 0.345 SNIP: 0.46 CiteScore™:: 2.5 H-Index: 67

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Putative Anti-Cancer Drug Candidate Targeting the 'PLK-1-Polo-Box Domain' by High Throughput Virtual Screening: A Computational Drug Design Study

巻 29, 発行 3, 2019, pp. 251-261
DOI: 10.1615/CritRevEukaryotGeneExpr.2019028371
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要約

Cancer continues to remain a disease of scientific concern. Significant interest in targeting the Polo-Box-Domain (PBD) of Polo-like-kinase-1 (PLK-1) by novel ligands has arisen. The 'cleft' constituted by amino acid residues W414, H538, and K540 is the traditional target of PLK-1-PBD-inhibitors. However, this 'cleft' is merely a small part of the larger 'Y'-shaped cavity present therein. The objective of this study was to discover inhibitors of the PLK-1-PBD precisely directed against its trimodular 'Y'-pocket. High-throughput structure–based virtual screening (SBVS) of more than 5 million ligands against the aforementioned PLK-1 'Y'-pocket was performed. The SBVS hits were successively subjected to pass through various filters: VINA score ranking, toxicity checker, 'Special Criteria'-filtration, holistic tri-modular 'Y'-pocket interaction check, drug-likeness filters, and medicinal chemistry filters. Accordingly, we arrived at a single top ligand, 'SHAZ-i.' The top ligand, 3-{2-[(2-Methyl-2-propanyl)sulfonyl]phenyl}-5-phenyl-1,2-oxazole-4-carboxamide, displayed a robust interaction with the target crevice through 15 amino acid residues, an acceptable ΔG value of −7.8 kcal/mol, and a favorable pharmacokinetic profile with no adverse effects on humans. Hence, 3-{2-[(2-Methyl-2-propanyl)sulfonyl]phenyl}-5-phenyl-1,2-oxazole-4-carboxamide could emerge as a potent PLK-1-PBD inhibitor or might act as a 'seed' molecule for design of future inhibitors with a closely related backbone structure.

参考
  1. Shakil S, Baig MH, Tabrez S, Rizvi SM, Zaidi SK, Ashraf GM, Ansari SA, Khan AA, Al-Qahtani MH, Abuzenadah AM, Chaudhary AG. Molecular and enzoinformatics perspectives of targeting Polo-like kinase 1 in cancer therapy. Semin Cancer Biol. 2019 June;56:47-55.

  2. Rybstein MD, Bravo-San Pedro JM, Kroemer G, Galluzzi L. The autophagic network and cancer. Nat Cell Biol. 2018;20(3):243-51.

  3. Combes G, Alharbi I, Braga LG, Elowe S. Playing polo during mitosis: PLK-1 takes the lead. Oncogene. 2017;36(34):4819-27.

  4. Reid RJ, Du X, Sunjevaric I, Rayannavar V, Dittmar J, Bryant E, Maurer M, Rothstein R. A Synthetic dosage lethal genetic interaction between CKS1B and PLK1 is conserved in yeast and human cancer cells. Genetics. 2016;204(2):807-19.

  5. Lee KS, Burke TR Jr, Park JE, Bang JK, Lee E. Recent advances and new strategies in targeting Plkl for anticancer therapy. Trends Pharmacol Sci. 2015;36(12):858-77.

  6. Park JE, Hymel D, Burke TR Jr, Lee KS. Current progress and future perspectives in the development of anti-pololike kinase 1 therapeutic agents. F1000Res. 2017;6:1024. doi: 10.12688/f1000research.11398.1.

  7. Rizvi SM, Shakil S, Haneef M. A simple click by click protocol to perform docking: Autodock4.2 made easy for non-bioinformaticians. EXCLI J. 2013;12:831-57.

  8. Kamal MA, Shakil S, Nawaz MS, Yu QS, Holloway HW, Tan Y, Qu X, Greig NH. Inhibition of butyrylcholinesterase with fluorobenzylcymserine, an experimental Alzheimer's drug candidate: Validation of enzoinformatics results by classical and innovative enzyme kinetic analyses. CNS Neurol Disord Drug Targets. 2017;16(7):820-27.

  9. Shakil S. Molecular interaction of anti-diabetic drugs with acetylcholinesterase and sodium glucose co-transporter 2. 18. J Cell Biochem. 2017;118(11): 3855-65.

  10. Shakil S, Kamal MA, Tabrez S, Abuzenadah AM, Chaudhary AGA, Damanhouri GA. Molecular interaction of the antineoplastic drug, methotrexate with human brain 19 acetylcholinesterase: a docking study. CNS Neurol Disord Drug Target. 2012;11(2):142-47.

  11. Rizvi SM, Shaikh S, Naaz D, Shakil S, Ahmad A, Haneef M, AbuzenadahAM. Kinetics and molecular docking study of an anti-diabetic drug glimepiride as acetylcholinesterase 20 inhibitor: implication for Alzheimer's disease-diabetes dual therapy. Neurochem. Res. 2016;41(6):1475-82.

  12. Verma A, Rizvi SM, Shaikh S, Ansari MA, Shakil S, Ghazal F, Siddiqui MH, Haneef M, Rehman A. 21. Compounds isolated from Ageratum houstonianum inhibit the activity of matrix metalloproteinases (MMP-2 and MMP-9): an oncoinformatics study. Pharmacogn Mag. 2014;10(37):18-26.

  13. Rizvi SM, Shakil S, Zeeshan M, Khan MS, Shaikh S, Biswas D, Ahmad A, Kamal MA. An enzoinformatics study targeting polo-like kinases-1 enzyme: comparative assessment of anticancer potential of compounds isolated from leaves of Ageratum houstonianum. Pharmacogn Mag. 2014;10(Suppl 1):S14-S21.

  14. Dundas J, Ouyang Z, Tseng J, Binkowski A, Turpaz Y, 24 Liang J. CASTp: computed atlas of surface topography of proteins with structural and topographical mapping of functionally annotated residues. Nucleic Acids Res. 2006;34 (web server issue):W116-W118.

  15. Sastry GM, Adzhigirey M, Day T, Annabhimoju R, Sherman W. Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. J Comput Aided Mol Des. 2013;27(3):221-34.

  16. Bas DC, Rogers DM, Jensen JH. Very fast prediction and rationalization ofpKa values for protein-ligand complexes. Proteins. 2008;73(3):765-83.

  17. Kiss R, Sandor M, Szalai FA. http://Mcule.com: a public web service for drug discovery. J Cheminform. 2012;4(Suppl 1):P17.

  18. Trott O, Olson AJ. AutoDockVina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010;31(2):455-61.

  19. Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE. UCSF chimera-a visualization system for exploratory research and analysis. J Comput Chem. 2004;25(13):1605-12.

  20. Qin T, Chen F, Zhuo X, Guo X, Yun T, Liu Y, Zhang C, Lai L. Discovery of novel polo-like kinase 1 polo-box domain inhibitors to induce mitotic arrest in tumor cells. J Med Chem. 2016;59(15):7089-96.

  21. Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep. 2017;7:42717.

  22. Sakkiah S, Senese S, Yang Q, Lee KW, Torres JZ. Dynamic and multi-pharmacophore modeling for designing polo-box domain inhibitors. PLoS One. 2014;9(7):e101405.

  23. Copeland RA. Conformational adaptation in drug-target interactions and residence time. Future Med Chem. 2011;3(12):1491-501.

  24. Lipinski CA. Lead- and drug-like compounds: the rule-of-five revolution. Drug Discov Today Technol. 2004;1(4):337-41.

によって引用された
  1. Shakil Shazi, Molecular interaction of anti-cancer ligands with human brain acetylcholinesterase, Journal of Biomolecular Structure and Dynamics, 40, 5, 2022. Crossref

  2. Hassan Abrar Ul, Sumrra Sajjad Hussain, Imran Muhammad, Chohan Zahid Hussain, New 3d multifunctional metal chelates of sulfonamide: Spectral, vibrational, molecular modeling, DFT, medicinal and in silico studies, Journal of Molecular Structure, 1254, 2022. Crossref

  3. Shakil Shazi, Rizvi Syed M. Danish, Greig Nigel H., In depth molecular interaction analyses of the complex of a proposed CTXM-inhibitor bound to the bacterial enzyme, Journal of Biomolecular Structure and Dynamics, 2022. Crossref

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