Results 241 to 250 of about 36,254 (282)

3D Pharmacophore Based Virtual Screening of A2A Adenosine Receptor Antagonists

Protein & Peptide Letters, 2010
A(2A) adenosine receptor (A(2A)AR) antagonists are considered to be useful in cancer immunotherapy and vaccines and as potential drugs for the treatment of Parkinson's disease. To better understand the chemical features responsible for the recognition mechanism and the receptor-ligand interaction, we performed the molecular docking study using ...
Jing, Wei, Wanlu, Qu, Yingda, Ye, Qingzhi, Gao   +3 more
openaire   +2 more sources

Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points

Journal of Chemical Information and Computer Sciences, 2004
Pharmacophore modeling can provide valuable insight into ligand-receptor interactions. It can also be used in 3D (dimensional) database searching for potentially finding biologically active compounds and providing new research ideas and directions for drug-discovery projects.
Suzanne, Sirois, Dong-Qing, Wei, Qishi, Du, Kuo-Chen, Chou   +3 more
openaire   +2 more sources

Identification of Novel Rab27a/Melanophilin Blockers by Pharmacophore-Based Virtual Screening

Applied Biochemistry and Biotechnology, 2013
Melanocytes are unique cells that produce specific melanin-containing intracellular organelles called melanosomes. Melanosomes are transported from the perinuclear area of melanocytes toward the plasma membrane as they become more melanized in order to increase skin pigmentation.
Jong Young, Joung, Ha Yeon, Lee, Jongil, Park, Jee-Young, Lee, Byung Ha, Chang, Kyoung Tai, No, Ky-Youb, Nam, Jae Sung, Hwang   +7 more
openaire   +2 more sources

Discovery of a new ATP-citrate lyase (ACLY) inhibitor identified by a pharmacophore-based virtual screening study

Journal of Biomolecular Structure and Dynamics, 2020
ATP citrate lyase (ACLY) is an important enzyme that catalyzes the conversion of citrate to acetyl-CoA in normal cells, facilitating the de novo fatty acid synthesis.
Vibhu Jha, Salvatore Galati, Valerio Volpi, L. Ciccone, F. Minutolo, F. Rizzolio, C. Granchi, G. Poli, T. Tuccinardi   +8 more
semanticscholar   +1 more source

Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics, 2020
Tau-tubulin kinase 1 inhibitors inhibit tau protein phosphorylation on Ser198, Ser199, Ser202, Ser422, and also in paired helical filaments. We developed receptor-based pharmacophore models by exploiting three TTBK1 protein structures, i.e., 4NFN, 4BTM ...
S. Jana, S. Singh
semanticscholar   +1 more source

Pharmacophore and Docking Based Virtual Screening of Validated Mycobacterium tuberculosis Targets

Combinatorial Chemistry & High Throughput Screening, 2015
Target based virtual screening has surpassed ligand based virtual screening methods in the recent past mainly as it provides more clues regarding intermolecular interactions and takes into consideration the flexible receptor as well. The current methodology describes a computational strategy of predicting Mycobacterium tuberculosis (M.
Renu, Vyas, Muthukumarasamy, Karthikeyan, Ganesh, Nainaru, Murugan, Muthukrishnan   +3 more
openaire   +2 more sources

Acetylcholinesterase Inhibitors: Structure Based Design, Synthesis, Pharmacophore Modeling, and Virtual Screening

Journal of Chemical Information and Modeling, 2013
Acetylcholinesterase (AChE) is a main drug target, and its inhibitors have demonstrated functionality in the symptomatic treatment of Alzheimer's disease (AD). In this study, a series of novel AChE inhibitors were designed and their inhibitory activity was evaluated with 2D quantitative structure-activity relationship (QSAR) studies using a training ...
Koteswara Rao, Valasani, Michael O, Chaney, Victor W, Day, Shirley, Shidu Yan   +3 more
openaire   +2 more sources

Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics, 2020
HDAC6 regulates the expression and activity of various tumor-related proteins, but currently there is no selective inhibitor targeting HDAC6 for clinical application.
Guoyi Yan, Dongxia Li, Xinxin Zhong, Ge Liu, Xueqing Wang, Yuanxiang Lu, Fangyuan Qin, Yuqi Guo, S. Duan, Deyu Li   +9 more
semanticscholar   +1 more source

Pharmacophore- based virtual screening, 3D- QSAR, molecular docking approach for identification of potential dipeptidyl peptidase IV inhibitors

Journal of Biomolecular Structure and Dynamics, 2020
Pharmacophore modeling, molecular docking, and in silico ADME studies have been carried out to determine the binding mode and drug likeliness profile of Pyrrolidine derivatives as Dipeptidyl peptidase IV inhibitors.
Bhumi M. Shah, Palmi Modi, P. Trivedi
semanticscholar   +1 more source

Discovery of novel HCV polymerase inhibitors using pharmacophore-based virtual screening

Bioorganic & Medicinal Chemistry Letters, 2011
We report the use of pharmacophore-based virtual screening as an efficient tool for the discovery of novel HCV polymerase inhibitors. A three-dimensional pharmacophore model for the HCV-796 binding site, NNI site IV inhibitor, to the enzyme was built by means of the structure-based focusing module in Cerius2 program.
Nam Doo, Kim, Haarin, Chun, Sang Jin, Park, Jae Won, Yang, Jong Woo, Kim, Soon Kil, Ahn   +5 more
openaire   +2 more sources