Results 1 to 10 of about 36,254 (282)

Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors [PDF]

Scientific Reports
Nowadays, an efficient and robust virtual screening procedure is crucial in the drug discovery process, especially when performed on large and chemically diverse databases.
Marcin Cieślak, Tomasz Danel, Olga Krzysztyńska-Kuleta, Justyna Kalinowska-Tłuścik   +3 more
doaj   +6 more sources

Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor [PDF]

Molecules, 2022
The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang   +9 more
doaj   +3 more sources

A Search for Cyclin-Dependent Kinase 4/6 Inhibitors by Pharmacophore-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations. [PDF]

Int J Mol Sci, 2021
The G1 phase of cell cycle progression is regulated by Cyclin-Dependent Kinase 4 (CDK4) as well as Cyclin-Dependent Kinase 6 (CDK6), and the acivities of these enzymes are regulated by the catalytic subunit, cyclin D. Cell cycle control through selective
Susanti NMP, Damayanti S, Kartasasmita RE, Tjahjono DH.   +3 more
europepmc   +4 more sources

Discovery of Novel Allosteric SHP2 Inhibitor Using Pharmacophore-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation, and Principal Component Analysis. [PDF]

Pharmaceuticals (Basel)
SHP2 belongs to a cytoplasmic non-receptor protein tyrosine phosphatase class. It plays a critical role in the development of various cancers, such as gastric cancer, leukemia, and breast cancer.
Singh P, Kumar V, Lee KW, Hong JC.
europepmc   +3 more sources

Identification of Novel Mitochondrial Pyruvate Carrier Inhibitors by Homology Modeling and Pharmacophore-Based Virtual Screening. [PDF]

Biomedicines, 2022
The mitochondrial pyruvate carrier (MPC) is an inner-mitochondrial membrane protein complex that has emerged as a drug target for treating a variety of human conditions.
Hegazy L, Gill LE, Pyles KD, Kaiho C, Kchouk S, Finck BN, McCommis KS, Elgendy B.   +7 more
europepmc   +4 more sources

Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations [PDF]

Molecules, 2020
Src plays a crucial role in many signaling pathways and contributes to a variety of cancers. Therefore, Src has long been considered an attractive drug target in oncology.
Yi Zhang, Ting-jian Zhang, Shun Tu, Zhen-hao Zhang, Fan-hao Meng   +4 more
doaj   +3 more sources

Pharmacophore-Based Virtual Screening for Identification of Negative Modulators of GLI1 as Potential Anticancer Agents. [PDF]

ACS Med Chem Lett, 2020
Starting from known GLI1 inhibitors, a pharmacophore-based virtual screening approach was applied to databases of commercially available compounds with the aim of identifying new GLI1 modulators.
Manetti F, Stecca B, Santini R, Maresca L, Giannini G, Taddei M, Petricci E.   +6 more
europepmc   +4 more sources

Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations. [PDF]

Sci Rep, 2023
The signal transducer and activator of transcription 3 (STAT3) plays a fundamental role in the growth and regulation of cellular life. Activation and over-expression of STAT3 have been implicated in many cancers including solid blood tumors and other ...
Rafiq H, Hu J, Hakami MA, Hazazi A, Alamri MA, Alkhatabi HA, Mahmood A, Alotaibi BS, Wadood A, Huang X.   +9 more
europepmc   +2 more sources

Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases. [PDF]

ACS Omega, 2022
Janus kinases (JAKs) are nonreceptor protein tyrosine kinases that play a role in a broad range of cell signaling. JAK2 and JAK3 have been involved in the pathogenesis of common lymphoid-derived diseases and leukemia cancer. Thus, inhibition of both JAK2
Sanachai K, Mahalapbutr P, Hengphasatporn K, Shigeta Y, Seetaha S, Tabtimmai L, Langer T, Wolschann P, Kittikool T, Yotphan S, Choowongkomon K, Rungrotmongkol T.   +11 more
europepmc   +2 more sources

Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches. [PDF]

Int J Biol Macromol, 2023
The outbreak of novel Coronavirus, an enduring pandemic declared by WHO, has consequences to an alarming ongoing public health menace which has already claimed several million human lives.
Rehman HM, Sajjad M, Ali MA, Gul R, Naveed M, Aslam MS, Shinwari K, Bhinder MA, Ghani MU, Saleem M, Rather MA, Ahmad I, Amin A.   +12 more
europepmc   +2 more sources