Identification of Aurora A kinase allosteric inhibitors: A comprehensive virtual screening through fingerprint-based similarity search, molecular docking, machine learning and molecular dynamics simulation

被引：0
|
作者：
Sudhir Kolpe, Mahima [1 ]
Pravin Pawar, Surbhi [1 ]
Sardarsinh Suryawanshi, Vikramsinh [1 ]
Abdelghani, Heba Taha M. [2 ]
Chunarkar Patil, Pritee [3 ]
Bhowmick, Shovonlal [1 ]
机构：
[1] SilicoScientia Private Limited, Nagananda Commercial Complex, No. 07/3, 15/1, 18thMain Road, Jayanagar 9th Block, Bengaluru,560041, India
[2] Department of Exercise Physiology, College of Sport Sciences and Physical Activity, King Saud University, Riyadh,11451, Saudi Arabia
[3] Department of Bioinformatics, Rajiv Gandhi Institute of IT and Biotechnology, Bharati Vidyapeeth Deemed to be University, Pune-Satara Road, Pune, India
来源：
Journal of Molecular Liquids | 2024年 / 414卷
关键词：
49;
D O I：
10.1016/j.molliq.2024.126115
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [1] Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies
    Chikhale, Rupesh V.
    Pawar, Surbhi Pravin
    Kolpe, Mahima Sudhir
    Shinde, Omkar Dilip
    Dahlous, Kholood A.
    Mohammad, Saikh
    Patil, Pritee Chunarkar
    Bhowmick, Shovonlal
    MOLECULAR DIVERSITY, 2024, 28 (04) : 1947 - 1964
  • [2] Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation for identification of potential ERK inhibitors
    Tian, Yafeng
    Zhang, Mi
    Heng, Panpan
    Hou, Hua
    Wang, Baoshan
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 42 (04): : 2153 - 2161
  • [3] Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies
    Bharat Kumar Reddy Sanapalli
    Vidyasrilekha Yele
    Lalji Baldaniya
    Veera Venkata Satyanarayana Reddy Karri
    Journal of Molecular Modeling, 2022, 28
  • [4] Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies
    Sanapalli, Bharat Kumar Reddy
    Yele, Vidyasrilekha
    Baldaniya, Lalji
    Karri, Veera Venkata Satyanarayana Reddy
    JOURNAL OF MOLECULAR MODELING, 2022, 28 (05)
  • [5] Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation
    Yan, Guoyi
    Li, Dongxiao
    Zhong, Xinxin
    Liu, Ge
    Wang, Xueqin
    Lu, Yuanxiang
    Qin, Fangyuan
    Guo, Yuqi
    Duan, Shaofeng
    Li, Deyu
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2021, 39 (06): : 1928 - 1939
  • [6] Identification of potent CypD inhibitors via pharmacophore based virtual screening, docking and molecular dynamics simulation
    Chen, Xiao-Zhong
    Yu, Xiu-Yan
    Dai, Chen
    Huang, Qiu-Yang
    Shen, Yan
    Wang, Juan
    Hu, Yong
    Lin, Zhi-Hua
    JOURNAL OF MOLECULAR STRUCTURE, 2022, 1247
  • [7] Discovery of Novel Tankyrase Inhibitors through Molecular Docking-Based Virtual Screening and Molecular Dynamics Simulation Studies
    Berishvili, Vladimir P.
    Kuimov, Alexander N.
    Voronkov, Andrew E.
    Radchenko, Eugene, V
    Kumar, Pradeep
    Choonara, Yahya E.
    Pillay, Viness
    Kamal, Ahmed
    Palyulin, Vladimir A.
    MOLECULES, 2020, 25 (14):
  • [8] Identification of dual human acetylcholinesterase and butyrylcholinesterase inhibitors through pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation studies
    Yadav, Poonam
    Jaiswal, Shivani
    INDIAN JOURNAL OF CHEMISTRY, 2025, 64 (02): : 232 - 246
  • [9] Identification of Potential Cytochrome P450 3A5 Inhibitors: An Extensive Virtual Screening through Molecular Docking, Negative Image-Based Screening, Machine Learning and Molecular Dynamics Simulation Studies
    Islam, Md Ataul
    Dudekula, Dawood Babu
    Rallabandi, V. P. Subramanyam
    Srinivasan, Sridhar
    Natarajan, Sathishkumar
    Chung, Hoyong
    Park, Junhyung
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022, 23 (16)
  • [10] The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors
    Abbas Salimi
    Jong Hyeon Lim
    Jee Hwan Jang
    Jin Yong Lee
    Scientific Reports, 12
12345