Vital residues-orientated rational design of butenolide inhibitors targeting Of ChtI

Jiao ZL, Su PP, Li Y, Zhao WJ, Yang LB, Sun CQ. et al. Identification and function analysis of chitinase 2 gene in housefly, Musca domestica. Comp Biochem Physiol, Part B: Biochem Mol Biol. 2022;259:110717–24. https://doi.org/10.1016/j.cbpb.2022.110717.

Article  CAS  Google Scholar 

Liu T, Zhu WX, Wang J, Zhou Y, Duan YW, Qu MB. et al. The deduced role of a chitinase containing two nonsynergistic catalytic domains. Acta Crystallogr, Sect D: Struct Biol. 2018;74:30–40. https://doi.org/10.1107/S2059798317018289.

Article  CAS  Google Scholar 

Shen SQ, Dong LL, Chen W, Wu RJ, Lu HZ, Yang Q. et al. Synthesis, optimization, and evaluation of glycosylated naphthalimide derivatives as efficient and selective insect β-N-acetylhexosaminidase OfHex1 inhibitors. J Agric Food Chem. 2019;67:6387–96. https://doi.org/10.1021/acs.jafc.9b02281.

Article  CAS  PubMed  Google Scholar 

Jiang X, Kumar A, Liu T, Zhang KYJ, Yang Q. A novel scaffold for developing specific or broad-spectrum chitinase inhibitors. J Chem Inf Model. 2016;56:2413–20. https://doi.org/10.1021/acs.jcim.6b00615.

Article  CAS  PubMed  Google Scholar 

Chen L, Liu T, Duan YW, Lu XH, Yang Q. Microbial secondary metabolite, Phlegmacin B1, as a novel inhibitor of insect chitinolytic enzymes. J Agric Food Chem. 2017;65:3851–7. https://doi.org/10.1021/acs.jafc.7b01710.

Article  CAS  PubMed  Google Scholar 

Lu Q, Xu LP, Liu L, Zhou Y, Liu T, Song YX. et al. Lynamicin B is a potential pesticide by acting as a lepidoptera-exclusive chitinase inhibitor. J Agric Food Chem. 2021;69:14086–91. https://doi.org/10.1021/acs.jafc.1c05385.

Article  CAS  PubMed  Google Scholar 

Zhao ZX, Chen W, Wang SM, Dong YH, Yang Q, Zhang JJ. Rational design of N-Methylcarbamoylguanidinyl derivatives as highly potent dual-target chitin hydrolase inhibitors for retarding growth of pest insects. J Agric Food Chem. 2023;71:2817–26. https://doi.org/10.1021/acs.jafc.2c07605.

Article  CAS  PubMed  Google Scholar 

Li WQ, Ding Y, Qi HT, Liu T, Yang Q. Discovery of natural products as multitarget inhibitors of insect chitinolytic enzymes through high-throughput screening. J Agric Food Chem. 2021;69:10830–7. https://doi.org/10.1021/acs.jafc.1c03629.

Article  CAS  PubMed  Google Scholar 

Han Q, Wu N, Li HL, Zhang JY, Li X, Deng MF. et al. A Piperine-based scaffold as a novel starting point to develop inhibitors against the potent molecular target Of ChtI. J Agric Food Chem. 2021;69:7534–44. https://doi.org/10.1021/acs.jafc.0c08119.

Article  CAS  PubMed  Google Scholar 

Pantoom S, Vetter IR, Prinz H, Suginta W. Potent family-18 chitinase inhibitors: X-ray structures, affinities, and binding mechanisms. J Biol Chem. 2011;286:24312–23. https://doi.org/10.1074/jbc.M110.183376.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Schüttelkopf AW, Andersen OA, Rao FV, Allwood M, Rush CL, Eggleston IM. et al. Bisdionin C-A rationally designed, submicromolar inhibitor of family 18 chitinases. ACS Med Chem Lett. 2011;2:428–32. https://doi.org/10.1021/ml200008b.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Han Q, Wu N, Liu YY, Zhang JY, Zhang RL, Li HL. et al. Piperonyl-tethered rhodanine derivatives potently inhibit chitinolytic enzymes of Ostrinia furnacalis. J Agric Food Chem. 2022;70:7387–99. https://doi.org/10.1021/acs.jafc.2c02091.

Article  CAS  PubMed  Google Scholar 

Dong YW, Hu S, Jiang X, Liu T, Ling Y, He XK. et al. Pocket-based lead optimization strategy for the design and synthesis of chitinase inhibitors. J Agric Food Chem. 2019;67:3575–82. https://doi.org/10.1021/acs.jafc.9b00837.

Article  CAS  PubMed  Google Scholar 

Dabholkar VV, Dave VM, Shah SD. Ultrasound induced bicyclo heterocycles of furan. Heterocycl Lett. 2015;5:661–5.

CAS  Google Scholar 

Chen L, Liu T, Zhou Y, Chen Q, Shen X, Yang Q. Structural characteristics of an insect group I Chitinase, an enzyme indispensable to moulting. Acta Crystallogr, Sect D: Biol Crystallogr. 2014;70:932–42. https://doi.org/10.1107/S1399004713033841.

Article  CAS  Google Scholar 

Schüttelkopf AW, van Aalten DMF. PRODRG: a tool for high-throughput crystallography of protein−ligand complexes. Acta Crystallogr, Sect D: Biol Crystallogr. 2004;60:1355–63. https://doi.org/10.1107/S0907444904011679.

Article  CAS  Google Scholar 

Case DA, Aktulga HM, Belfon K, Ben-Shalom IY, Brozell SR, Cerutti DS. et al. 2021, University of California, San Francisco, CA, 2021. (https://ambermd.org/CiteAmber.php).

Maier JA, Martinez C, Kasavajhala K, Wickstrom L, Hauser KE, Simmerling C. ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB. J Chem Theory Comput. 2015;11:3696–713. https://doi.org/10.1021/acs.jctc.5b00255.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Wang JM, Wolf RM, Caldwell JW, Kollman PA, Case DA. Development and testing of a general amber force field. J Comput Chem. 2004;25:1157–74. https://doi.org/10.1002/jcc.20035.

Article  CAS  PubMed  Google Scholar 

Ong EES, Liow JL. The temperature-dependent structure, hydrogen bonding and other related dynamic properties of the standard TIP3P and CHARMM-modified TIP3P water models. Fluid Phase Equilib. 2019;481:55–65. https://doi.org/10.1016/j.fluid.2018.10.016.

Article  CAS  Google Scholar 

Yan SR, Toghraie D, Hekmatifar M, Miansari M, Rostami S. Molecular dynamics simulation of Water-Copper nanofluid flow in a three-dimensional nanochannel with different types of surface roughness geometry for energy economic management. J Mol Liq. 2020;311:113222–36. https://doi.org/10.1016/j.molliq.2020.113222.

Article  CAS  Google Scholar 

Salomon-Ferrer R, Götz AW, Poole D, Le Grand S, Walker RC. Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. explicit solvent particle mesh ewald. J Chem Theory Comput. 2013;9:3878–88. https://doi.org/10.1021/ct400314y.

Article  CAS  PubMed  Google Scholar 

Duan HX, Han Q, Yang Q, Wu N, Zhu K, Wang JE, Li HL, inventors; Compound with piperine skeleton structure, its preparation and application in preparing chitinase inhibitor and insecticide. CN111269220. 2020 June 12.

留言 (0)

沒有登入
gif