Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations

被引：0
|
作者：
Basma M. Qandeel
Samar Mowafy
Khaled Abouzid
Nahla A. Farag
机构：
[1] Misr International University,Pharmaceutical Chemistry Department, Faculty of Pharmacy
[2] Ain-Shams University,Department of Pharmaceutical Chemistry, College of Pharmacy
来源：
BMC Chemistry | / 18卷
关键词：
Antibacterial; UPPS; Methicillin-resistant ; Bacterial resistance; HypoGen algorithm; Molecular docking; 3D QSAR pharmacophore; Dynamic simulations; Drug repurposing;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [21] Molecular modeling studies of HIV-1 non-nucleoside reverse transcriptase inhibitors using 3D-QSAR, virtual screening and docking simulations
    Tong, Jian-Bo
    Qin, Shang-Shang
    Lei, Shan
    Wang, Yang
    JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 2019, 84 (03) : 303 - 316
  • [22] Tubulin inhibitors: pharmacophore modeling, virtual screening and molecular docking
    Niu, Miao-miao
    Qin, Jing-yi
    Tian, Cai-ping
    Yan, Xia-fei
    Dong, Feng-gong
    Cheng, Zheng-qi
    Fida, Guissi
    Yang, Man
    Chen, Hai-yan
    Gu, Yue-qing
    ACTA PHARMACOLOGICA SINICA, 2014, 35 (07) : 967 - 979
  • [23] Tubulin inhibitors: pharmacophore modeling, virtual screening and molecular docking
    Miao-miao Niu
    Jing-yi Qin
    Cai-ping Tian
    Xia-fei Yan
    Feng-gong Dong
    Zheng-qi Cheng
    Guissi Fida
    Man Yang
    Haiyan Chen
    Yue-qing Gu
    Acta Pharmacologica Sinica, 2014, 35 : 967 - 979
  • [24] 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, MD simulations, in vitro and in vivo studies to identify potential anti-hyperplasia drugs
    Khan, Muhammad Zafar Irshad
    Khan, Dildar
    Akbar, Muhammad Yasir
    Wang, Hao
    Ihsan-ul Haq
    Chen, Jian-Zhong
    BIOTECHNOLOGY JOURNAL, 2024, 19 (02)
  • [25] Pharmacophore Based 3D-QSAR Modeling and Molecular Docking of Leucettines as Potent Dyrk1A Inhibitors
    Bahl, Anu
    Joshi, Prashant
    Bharate, Sandip B.
    Chopra, Harish
    LETTERS IN DRUG DESIGN & DISCOVERY, 2013, 10 (08) : 719 - 726
  • [26] Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation
    Raafat, Asmaa
    Mowafy, Samar
    Abouseri, Sahar M.
    Fouad, Marwa A.
    Farag, Nahla A.
    COMPUTERS IN BIOLOGY AND MEDICINE, 2022, 146
  • [27] ACE inhibitors from Suaeda salsa: 3D-QSAR modeling, metabolomics, molecular docking and molecular dynamics simulations
    Guanhua Yue
    Heze Gu
    Kuocheng Zhang
    YuanLong Song
    Yangguang Hao
    In Silico Pharmacology, 12 (2)
  • [28] Molecular modeling study on Mer kinase inhibitors using 3D-QSAR and docking approaches
    Anand Balupuri
    Pavithra K. Balasubramanian
    Seung Joo Cho
    Medicinal Chemistry Research, 2015, 24 : 3730 - 3742
  • [29] 3D-QSAR pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation toward identifying lead compounds for NS2B-NS3 protease inhibitors
    Luo, Pei H.
    Zhang, Xuan R.
    Huang, Lan
    Yuan, Lun
    Zhou, Xang Z.
    Gao, X.
    Li, Ling S.
    JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION, 2017, 37 (05) : 481 - 492
  • [30] Molecular modeling study on Mer kinase inhibitors using 3D-QSAR and docking approaches
    Balupuri, Anand
    Balasubramanian, Pavithra K.
    Cho, Seung Joo
    MEDICINAL CHEMISTRY RESEARCH, 2015, 24 (10) : 3730 - 3742
12345