Results 81 to 90 of about 13,822,676 (240)

Synthesis of Pyrrolo[3,4-b]pyridin-5-ones via Multicomponent Reactions and In Vitro–In Silico Studies Against SiHa, HeLa, and CaSki Human Cervical Carcinoma Cell Lines

Molecules, 2019
A series of 12 polysubstituted pyrrolo[3,4-b]pyridin-5-ones were synthesized via a one-pot cascade process (Ugi−3CR/aza Diels-Alder/N-acylation/decarboxylation/dehydration) and studied in vitro using human epithelial cervical carcinoma SiHa, HeLa ...
Daniel Segura-Olvera, Ailyn N. García-González, Ivette Morales-Salazar, Alejandro Islas-Jácome, Yareli Rojas-Aguirre, Ilich A. Ibarra, Erik Díaz-Cervantes, Sofía Lizeth Alcaraz-Estrada, Eduardo González-Zamora   +8 more
doaj   +1 more source

Pharmacophore-Based 3D-QSAR Analysis of Thienyl Chalcones as a New Class of Human MAO‑B Inhibitors: Investigation of Combined Quantum Chemical and Molecular Dynamics Approach

, 2017
Selective monoamine oxidase-B (MAO-B) inhibitors are imperative in the treatment of various neurodegenerative disorders. Herein, we describe the pharmacophore generation and atom-based three-dimensional quantitative structure–activity relationship (3D ...
Bijo Mathew (3711802), Sanal Dev (3711814), Ashona Singh-Pillay (3711811), Monu Joy (3711808), Githa Elizabeth Mathew (3711805), Adebayo A. Adeniyi (473094), Mahmoud E. S. Soliman (804616), Gülberk Ucar (3711799)   +7 more
core   +1 more source

Pharmacophore-Based Virtual Screening for Identification of Negative Modulators of GLI1 as Potential Anticancer Agents

, 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.
Giuseppe Giannini (120417), Elena Petricci (1663684), Roberta Santini (8689704), Fabrizio Manetti (103405), Barbara Stecca (26394), Maurizio Taddei (1444585), Luisa Maresca (5768000)   +6 more
core   +1 more source

Ensemble-Based Virtual Screening Led to the Discovery of Novel Lead Molecules as Potential NMBAs

Molecules
Neuromuscular blocking agents (NMBAs) are routinely used during anesthesia to relax skeletal muscle. Nicotinic acetylcholine receptors (nAChRs) are ligand-gated ion channels; NMBAs can induce muscle paralysis by preventing the neurotransmitter ...
Yi Zhang, Gonghui Ge, Xiangyang Xu, Jinhui Wu   +3 more
doaj   +1 more source

Pharmacophore-Based Repositioning of Approved Drugs as Novel Staphylococcus aureus NorA Efflux Pump Inhibitors

, 2017
An intriguing opportunity to address antimicrobial resistance is represented by the inhibition of efflux pumps. Focusing on NorA, the most important efflux pump of Staphylococcus aureus, an efflux pump inhibitors (EPIs) library was used for ligand-based ...
Tommaso Felicetti (3727849), Violetta Cecchetti (1316763), Nunzio Iraci (148416), Oriana Tabarrini (1316745), Glenn W. Kaatz (737023), Stefano Sabatini (1316760), Donatella Pietrella (347198), Serena Massari (1600582), Giuseppe Manfroni (1316766), Andrea Astolfi (3727846), Maria L. Barreca (3015873)   +10 more
core   +1 more source

The search for potential inhibitors of protein kinase Pim-1 among new amides of 1,2,4-triazolo[4,3-a]pyridine-3-metanamin with the 1,2,4-oxadiazol cycle in position 7 and 8

Журнал органічної та фармацевтичної хімії, 2019
The Pim-1 enzyme from the serine/threonine protein kinase family is a likely target for the targeted therapy of tumors of hematopoietic and lymphoid tissues. Triazolopyridine is an universal scaffold upon which international scientific programs have been
Veronika R. Karpina, S. M. Kovalenko, Oleg V. Zaremba, O. V. Silin, V. V. Ivanov, S. S. Kovalenko, T. Langer   +6 more
doaj   +1 more source

In Silico Study to Identify New Antituberculosis Molecules from Natural Sources by Hierarchical Virtual Screening and Molecular Dynamics Simulations

Pharmaceuticals, 2019
Tuberculosis (TB) is an infection caused by Mycobacterium tuberculosis, responsible for 1.5 million documented deaths in 2016. The increase in reported cases of M.
Vinícius de S. Pinto, Janay S. C. Araújo, Rai C. Silva, Glauber V. da Costa, Jorddy N. Cruz, Moysés F. De A. Neto, Joaquín M. Campos, Cleydson B. R. Santos, Franco H. A. Leite, Manoelito C. S. Junior   +9 more
doaj   +1 more source

Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agents

, 2016
Favourite N Cele, Muthusamy Ramesh, Mahmoud ES Soliman Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa Abstract: A novel virtual screening approach is implemented herein ...
Soliman ME, Cele FN, Ramesh M
core  

Pharmacophore model and aligned ligands.

, 2018
The pharmacophore model of IGF-1R inhibitors are generated by MOE module with set of aligned active compounds. Pharmacophore model was generated with three chemical features such as aromatic hydrophobic (HyD/Aro); hydrophobic (HyD) and hydrogen bond ...
Rumeza Hanif (5249699), Qaisar Mansoor (5249705), Muhammad Ismail (3176079), Samra Khalid (5249702), Ishrat Jabeen (1284885)   +4 more
core   +1 more source

Pharmacophore Model-Based Virtual Screening Workflow for Discovery of Inhibitors Targeting Plasmodium falciparum Hsp90. [PDF]

ACS Omega, 2023
Mafethe O, Ntseane T, Dongola TH, Shonhai A, Gumede NJ, Mokoena F.   +5 more
europepmc   +1 more source