DOCKING AND MOLECULAR DYNAMICS STUDIES ON CHROMONE BASED CYCLIN DEPENDENT KINASE-2 INHIBITORS

被引：0
|
作者：
Patil, Rajesh B. [1 ]
Sawant, Sanjay D. [1 ]
机构：
[1] Smt Kashibai Navale Coll Pharm, Sinhgad Tech Educ Soc, Pune Saswad Rd,Kondhwa Bk, Pune 411048, Maharashtra, India
来源：
PHARMACOPHORE | 2014年 / 5卷 / 05期
关键词：
CDK-2; inhibitors; Chromone; Flavones; Isoflavone; Docking; Autodock; 4.2; Molecular Dynamics; Gromacs; 4.6.3;
D O I：
暂无
中图分类号：
R9 [药学];
学科分类号：
1007 ;
摘要：
Many chromone analogues have been reported as cyclin dependent kinase-2 inhibitors. Falvoperidol, a flavones alkaloid is currently under clinical investigations. In order to study the binding mode, structural requirement of such inhibitors, docking with Autodock 4.2 and molecular dynamics studies with gromacs 4.6.3 was undertaken. The ligands 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy6- methyl-4H-chromen-4-one, baicalin, fisetin, flavoperidol, genestein, P-276-00, quercetin and rohitukine were used in the studies. Hydrogen bond acceptors or donors were found essential at 2 and 3rd position of chromone ring. Favourable coulombic interactions are also crucial in deciding the potency of such chromone based CDK2 inhibitors.
引用
收藏
页码：711 / 724
页数：14
相关论文
共 50 条
  • [21] Identification of potential ATP-competitive cyclin-dependent kinase 1 inhibitors: De novo drug generation, molecular docking, and molecular dynamics simulation
    He, Fengming
    Wang, Xiumei
    Wu, Qiaoqiong
    Liu, Shunzhi
    Cao, Yin
    Guo, Xiaodan
    Yin, Sihang
    Yin, Na
    Li, Baicun
    Fang, Meijuan
    COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 155
  • [22] Computational Investigations of Coumarin Derivatives as Cyclin-dependent Kinase 9 Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
    Liu, Sisi
    Li, Yaxin
    Wei, Xilin
    Zhang, Ran
    Zhang, Yifan
    Guo, Chunyan
    CURRENT COMPUTER-AIDED DRUG DESIGN, 2022, 18 (05) : 363 - 380
  • [23] Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy
    Takaba, Kenichiro
    Watanabe, Chiduru
    Tokuhisa, Atsushi
    Akinaga, Yoshinobu
    Ma, Biao
    Kanada, Ryo
    Araki, Mitsugu
    Okuno, Yasushi
    Kawashima, Yusuke
    Moriwaki, Hirotomo
    Kawashita, Norihito
    Honma, Teruki
    Fukuzawa, Kaori
    Tanaka, Shigenori
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2022, 43 (20) : 1362 - 1371
  • [24] Cyclin-dependent kinase-2 in the birth and death of cardiac muscle cells
    Schneider, MD
    MacLellan, WR
    CIRCULATION RESEARCH, 2001, 88 (04) : 367 - 369
  • [25] Molecular docking analysis of selected pyrimidine derivatives with human cyclin-dependent kinase 2
    Bharathi, R.
    Santhi, N.
    BIOINFORMATION, 2021, 17 (07) : 680 - 685
  • [26] Characterization of the new immunosuppressive drug undecylprodigiosin in human lymphocytes - Retinoblastoma protein, cyclin-dependent kinase-2, and cyclin-dependent kinase-4 as molecular targets
    Songia, S
    Mortellaro, A
    Taverna, S
    Fornasiero, C
    Scheiber, EA
    Erba, E
    Colotta, F
    Mantovani, A
    Isetta, AM
    Golay, J
    JOURNAL OF IMMUNOLOGY, 1997, 158 (08): : 3987 - 3995
  • [27] Activation and inhibition of cyclin-dependent kinase-2 by phosphorylation;: a molecular dynamics study reveals the functional importance of the glycine-rich loop
    Bártová, I
    Otyepka, M
    Kriz, Z
    Koca, J
    PROTEIN SCIENCE, 2004, 13 (06) : 1449 - 1457
  • [28] Synthesis, biological evaluation and molecular docking studies of chromone derivatives as potential α-glucosidase inhibitors
    Fan, Meiyan
    Zhong, Xu
    Huang, Yong
    Peng, Zhiyun
    Wang, Guangcheng
    JOURNAL OF MOLECULAR STRUCTURE, 2023, 1274
  • [29] Synthesis, biological evaluation and molecular docking studies of chromone hydrazone derivatives as α-glucosidase inhibitors
    Wang, Guangcheng
    Chen, Ming
    Wang, Jing
    Peng, Yaping
    Li, Luyao
    Xie, ZhenZhen
    Deng, Bing
    Chen, Shan
    Li, Wenbiao
    BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2017, 27 (13) : 2957 - 2961
  • [30] Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics
    Akhilesh
    Baidya, Anurag T. K.
    Uniyal, Ankit
    Das, Bhanuranjan
    Kumar, Rajnish
    Tiwari, Vinod
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (23): : 12472 - 12490
12345