Tang Q, Li W, Zheng X, Ren L, Liu J, Li S, et al. MELK is an oncogenic kinase essential for metastasis, mitotic progression, and programmed death in lung carcinoma. Signal Transduct Target Ther. 2020;5:279.
Article CAS PubMed PubMed Central Google Scholar
Das A, Prajapati A, Karna A, Sharma HK, Uppal S, Lather V, et al. Structure-based virtual screening of chemical libraries as potential MELK inhibitors and their therapeutic evaluation against breast cancer. Chem Biol Interact. 2023;376:110443.
Article CAS PubMed Google Scholar
Ren L, Guo J-S, Li Y-H, Dong G, Li X-Y. Structural classification of MELK inhibitors and prospects for the treatment of tumor resistance: a review. Biomed Pharmacother. 2022;156:113965.
Article CAS PubMed Google Scholar
Ganguly R, Mohyeldin A, Thiel J, Kornblum HI, Beullens M, Nakano I. MELK—a conserved kinase: functions, signaling, cancer, and controversy. Clin Transl Med. 2015;4:1–8.
Jiang P, Zhang D. Maternal embryonic leucine zipper kinase (MELK): a novel regulator in cell cycle control, embryonic development, and cancer. Int J Mol Sci. 2013;14:21551–60.
Article PubMed PubMed Central Google Scholar
Yang H, Zhou H, Wang G, Tian L, Li H, Zhang Y, et al. MELK is a prognostic biomarker and correlated with immune infiltration in glioma. Front Neurol. 2022;13:977180–95.
Article PubMed PubMed Central Google Scholar
Sun H, Ma H, Zhang H, Ji M. Up-regulation of MELK by E2F1 promotes the proliferation in cervical cancer cells. Int J Biol Sci. 2021;17:3875.
Article CAS PubMed PubMed Central Google Scholar
Li G, Yang M, Zuo L, Wang MX. MELK as a potential target to control cell proliferation in triple‑negative breast cancer MDA‑MB‑231 cells. Oncol Lett. 2018;15:9934–40.
PubMed PubMed Central Google Scholar
Talib WH, Alsayed AR, Barakat M, Abu-Taha MI, Mahmod AI. Targeting drug chemo-resistance in cancer using natural products. Biomedicines 2021;9:1353.
Article CAS PubMed PubMed Central Google Scholar
Zhang Y, Zhou X, Li Y, Xu Y, Lu K, Li P, et al. Inhibition of maternal embryonic leucine zipper kinase with OTSSP167 displays potent anti-leukemic effects in chronic lymphocytic leukemia. Oncogene. 2018;37:5520–33.
Article CAS PubMed Google Scholar
Klaeger S, Heinzlmeir S, Wilhelm M, Polzer H, Vick B, Koenig P-A, et al. The target landscape of clinical kinase drugs. Science. 2017;358:eaan4368.
Article PubMed PubMed Central Google Scholar
Ji W, Arnst C, Tipton AR, Bekier ME, Taylor WR, Yen TJ, et al. OTSSP167 abrogates mitotic checkpoint through inhibiting multiple mitotic kinases. PLoS One. 2016;15:e0153518.
Chung S, Suzuki H, Miyamoto T, Takamatsu N, Tatsuguchi A, Ueda K, et al. Development of an orally-administrative MELK-targeting inhibitor that suppresses the growth of various types of human cancer. Oncotarget. 2012;3:1629.
Article PubMed PubMed Central Google Scholar
Kapale SS, Mali SN, Chaudhari HK. Molecular modelling studies for 4-oxo-1, 4-dihydroquinoline-3-carboxamide derivatives as anticancer agents. Med Drug Discov. 2019;2:100008.
Siju E, Rajalakshmi G, Paulose AP, Dhanya F, Hariraj N, Rahul K CADD: pharmacological approaches in drug design and drug discovery. World J Pharm Pharm Sci. 2017;892–908.
Gao Q, Yang L, Zhu Y. Pharmacophore-based drug design approach as a practical process in drug discovery. Curr Comput Aided Drug Des. 2010;6:37–49.
Article CAS PubMed Google Scholar
Abuhammad A, Taha M. Innovative computer-aided methods for the discovery of new kinase ligands. Future Med Chem. 2016;8:509–26.
Article CAS PubMed Google Scholar
Aparoy P, Kumar Reddy K, Reddanna P. Structure and ligand-based drug design strategies in the development of novel 5-LOX inhibitors. Curr Med Chem. 2012;19:3763–78.
Article CAS PubMed PubMed Central Google Scholar
Al-Sha’er MA, Mansi I, Khanfar M, Abudayyh A. Discovery of new heat shock protein 90 inhibitors using virtual co-crystallized pharmacophore generation. J Enzym Inhib Med Chem. 2016;31:64–77.
Böhm H-J, Flohr A, Stahl M. Scaffold hopping. Drug Discov Today Technol. 2004;1:217–24.
Hu Y, Stumpfe D, Bajorath J, Jr.Recent advances in scaffold hopping.J Med Chem. 2017;60:1238–46.
Article CAS PubMed Google Scholar
Yang S-Y. Pharmacophore modeling and applications in drug discovery: challenges and recent advances. Drug Discov Today Technol. 2010;15:444–50.
Hessler G, Baringhaus K-H. The scaffold hopping potential of pharmacophores. Drug Discov Today Technol. 2010;7:e263–e269.
Zhou S, Li GB, Luo L, Zhong L, Chen K, Li H, et al. Structure-based discovery of new maternal embryonic leucine zipper kinase inhibitors. Org Biomol Chem. 2018;16:1489–95.
Article CAS PubMed Google Scholar
Carvalho AL, Trincão J, Romão MJ. X-ray crystallography in drug discovery. Methods Mol Biol. 2009;572:31–56.
Zheng H, Hou J, Zimmerman MD, Wlodawer A, Minor W. The future of crystallography in drug discovery. Expert Opin Drug Discov. 2014;9:125–37.
Article CAS PubMed Google Scholar
Triballeau N, Acher F, Brabet I, Pin J-P, Bertrand H-O. Virtual screening workflow development guided by the “receiver operating characteristic” curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4. J Med Chem. 2005;48:2534–47.
Article CAS PubMed Google Scholar
Daoud S, Taha M. Ligand-based modeling of CXC chemokine receptor 4 and identification of inhibitors of novel chemotypes as potential leads towards new anti-COVID-19 treatments. Med Chem. 2022;18:871–83.
Article CAS PubMed Google Scholar
Irwin JJ, Shoichet BK. ZINC− a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005;45:177–82.
Article CAS PubMed PubMed Central Google Scholar
Kirchmair J, Distinto S, Markt P, Schuster D, Spitzer GM, Liedl KR, et al. How to optimize shape-based virtual screening: choosing the right query and including chemical information. J Chem Inf Model 2009;49:678–92.
Article CAS PubMed Google Scholar
Kirchmair J, Markt P, Distinto S, Wolber G, Langer T. Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—what can we learn from earlier mistakes? J Comput Aided Mol Des. 2008;22:213–28.
Article CAS PubMed Google Scholar
Al-Tawil MF, Daoud S, Ma’mon MH, Taha MO. Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning. RSC Adv. 2022;12:10686–700.
Article CAS PubMed PubMed Central Google Scholar
Shoichet BK. Interpreting steep dose-response curves in early inhibitor discovery. J Med Chem. 2006;49:7274–7.
Article CAS PubMed Google Scholar
Mousa LA, Hatmal MMM, Taha M. Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study. J Comput Aided Mol Des. 2022;36:39–62.
Article CAS PubMed Google Scholar
Sjöstedt E, Zhong W, Fagerberg L, Karlsson M, Mitsios N, Adori C, et al. An atlas of the protein-coding genes in the human, pig, and mouse brain. Science. 2020;367:eaay5947.
Kelder J, Grootenhuis PD, Bayada DM, Delbressine LP, Ploemen JP. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm Res. 1999;16:1514–9.
Article CAS PubMed Google Scholar
Berman H, Henrick K, Nakamura H. Announcing the worldwide protein data bank. Nat Struct Mol Biol. 2003;10:980.
Wolber G, Langer T. LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J Chem Inf Model. 2005;45:160–9.
Article CAS PubMed Google Scholar
Mansi IA, Al-Sha’er MA, Mhaidat NM, Taha MO, Shahin R. Investigation of binding characteristics of Phosphoinositide-dependent kinase-1 (PDK1) co-crystallized ligands through virtual pharmacophore modeling leading to novel anti-PDK1 hits. Med Chem. 2020;16:860–80.
Comments (0)