Results 81 to 90 of about 41,275 (293)

Crystal structure of 1-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]-4-nitro-1H-imidazole

Acta Crystallographica Section E, 2014
In the title molecule, C13H13N3O2, the planes of the benzene and imidazole rings form a dihedral angle of 7.72 (5)°. In the crystal, molecules are linked by weak C—H...N and C—H...O hydrogen bonds, forming layers parallel to (100).
Hayette Alliouche, Abdelmalek Bouraiou, Sofiane Bouacida, Hocine Merazig, Ali Belfaitah   +4 more
doaj   +1 more source

A pharmacophore‐based classification better predicts the outcomes of HER2‐negative breast cancer patients receiving the anthracycline‐ and/or taxane‐based neoadjuvant chemotherapy

Cancer Medicine, 2021
Aims Prognosis of patients for human epidermal growth factor receptor 2 (HER2)‐negative breast cancer post neoadjuvant chemotherapy is not well understood.
Xuan Li, Hefen Sun, Qiqi Liu, Yang Liu, Yifeng Hou, Wei Jin   +5 more
doaj   +1 more source

DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores

Molecules, 2017
Comparison of small molecules is a common component of many cheminformatics workflows, including the design of new compounds and libraries as well as side-effect predictions and drug repurposing.
Marta M. Stepniewska-Dziubinska, Piotr Zielenkiewicz, Pawel Siedlecki   +2 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-Directed Retrosynthesis Applied to Rameswaralide: Synthesis and Bioactivity of Sinularia Natural Product Tricyclic Cores

, 2019
A pharmacophore-directed retrosynthesis strategy applied to rameswaralide provided simplified precursors bearing the common 5,5,6 (red) and 5,5,7 (blue) skeleton present in several cembranoid and norcembranoids from Sinularia soft corals.
Khoi Van (7360223), Daniel Romo, Nathanyal J. Truax (2880770), Daniel Romo (246583), Nathanyal J. Truax, Jun O. Liu, Safiat Ayinde, Safiat Ayinde (7360220), Khoi Van, Jun O. Liu (203637)   +9 more
core   +1 more source

Next generation 3D pharmacophore modeling [PDF]

, 2020
3D pharmacophore models are three‐dimensional ensembles of chemically defined interactions of a ligand in its bioactive conformation. They represent an elegant way to decipher chemically encoded ligand information and have therefore become a valuable ...
Noonan, Theresa, Bermudez, Marcel, Schaller, David, Šribar, Dora, Wolber, Gerhard, Pach, Szymon, Machalz, David, Nguyen, Trung Ngoc, Deng, Lihua   +8 more
core   +1 more source

From Bench to Bioactivity: An Integrated Medicinal Development Based on Kinetic and Simulation Assessment of Pyrazolone-Oxadiazole Coupled Benzamide as Promising Inhibitors of Diabetes Mellitus

Pharmaceuticals
Background: In this research work, novel pyrazolone-derived oxadiazole-based benzamide derivatives (1–10) were synthesized through unique and facile synthetic routes.
Manal M. Khowdiary, Shifa Felemban
doaj   +1 more source

Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints [PDF]

Chemistry Central Journal, 2008
Topological (2D) Fuzzy Pharmacophore Triplets (2D-FPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establish and validate Quantitative Structure-Activity Relationships (QSAR).
openaire   +2 more sources

Pharmacophore-based identification and molecular docking of CCR5 inhibitors: insights from dynamic simulations

The chemokine receptor type 5 (CCR5) plays a crucial role in HIV-1 entry into host cells, making it a key therapeutic target. This study aimed to identify novel CCR5 inhibitors through pharmacophore-guided virtual screening and molecular dynamics (MD ...
Angadi Sathish Kumar (24374720), Estari Mamidala (23047935)   +1 more
core   +1 more source

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

, 2019
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 ...
Srabanti Jana (4886143), Sushil Kumar Singh (7551269)   +1 more
core   +1 more source