Results 111 to 120 of about 13,822,676 (240)

Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS-CoV-2 Main Protease. [PDF]

Mol Inform, 2022
Kumar P, Mohanty D.
europepmc   +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

Hybrid Macrocyclic Peptides — Synthetic Strategies to Diversify and Cyclize Peptide Libraries in Phage Display Selections

Chemistry – A European Journal, EarlyView.
Hybrid macrocyclic peptides unite genetically encoded peptide libraries with the structural complexity of synthetic small molecules. This Review critically analyzes phage‐compatible cyclization and diversification chemistries, highlights emerging opportunities beyond traditional cysteine‐based approaches, and outlines how future advances may enable the
Titia Rixt Oppewal, Clemens Mayer
wiley   +1 more source

Pharmacophore model-aided virtual screening combined with comparative molecular docking and molecular dynamics for identification of marine natural products as SARS-CoV-2 papain-like protease inhibitors. [PDF]

Arab J Chem, 2022
Thangavel N, Albratty M.
europepmc   +1 more source

Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia

TMPRSS6 (transmembrane protease, serine 6) plays an important role in the cleavage of hemojuvelin (HJV), a key protein involved in the regulation of hepcidin metabolism.
Piyush Kumar Yadav (17802415), Suchitra Singh (17802418), Ajay Kumar Singh (8195982)   +2 more
core   +1 more source

Developing a Dynamic Pharmacophore Model for HIV-1 Integrase

, 2016
We present the first receptor-based pharmacophore model for HIV-1 integrase. The development of “dynamic” pharmacophore models is a new method that accounts for the inherent flexibility of the active site and aims to reduce the entropic penalties ...
J. Andrew McCammon (12411), James M. Briggs (460329), Roberto D. Lins (2024755), Fredric D. Bushman (3023904), William L. Jorgensen (1284114), Kathleen Rubins (3023907), Heather A. Carlson (488111), Kevin M. Masukawa (2728663)   +7 more
core   +1 more source

Carba‐closo‐dodecaborates as Superchaotropic Anions

Chemistry – A European Journal, EarlyView.
The singly charged boron cluster anion CB11H12– forms strong inclusion complexes with cyclodextrins, interacts strongly with nonionic polymers, and serves as an effective transmembrane carrier, positioning itself as the smallest superchaotropic anion known to date. .
Andrea Barba‐Bon, Guillermo E. Quintero, Maryam Ashjari, Ivana Nikšić‐Franjić, Kai‐Jen Tsung, Xiaojuan Wang, Margarita E. Aliaga, Bohumir Grüner, Werner M. Nau   +8 more
wiley   +1 more source

The ZINCPharmer based interactive pharmacophore modelling interface used by the students to competitively develop an informative pharmacophore model.

, 2015
The ZINCPharmer based interactive pharmacophore modelling interface used by the students to competitively develop an informative pharmacophore model.
Xiaoyi Deng (781767), Nicolas A. Pabon (781766), Margaret A. Phillips (270292), Carlos J. Camacho (179401), David Ryan Koes (781765)   +4 more
core   +1 more source

Rhodium‐Catalyzed Synthesis of Enantioenriched α‐Substituted Primary Amines Through Asymmetric Transfer Hydrogenation

Chemistry – A European Journal, EarlyView.
Enantioenriched α‐substituted primary amines are efficiently prepared by rhodium‐catalyzed asymmetric transfer hydrogenation of ortho‐hydroxyaryl N─H imines under mild conditions using a low catalyst loading and ammonium formate as the hydrogen source in high yields (up to 99%) and enantioselectivities (up to 99% ee).
Chonghuo Liu, Guillaume Lefèvre, Qin Yin, Phannarath Phansavath, Virginie Ratovelomanana‐Vidal   +4 more
wiley   +1 more source

Pharmacophore-guided fragment-based design of novel mammalian target of rapamycin inhibitors: extra precision docking, fingerprint-based 2D and atom-based 3D-QSAR modelling

, 2020
Rapamycin and their derivatives known as rapalogs were the first-generation mTOR inhibitors which interacted with mTORC1 but not with the mTORC2 protein.
Ekta Rathi (8428992), Suvarna G. Kini (8428995), Avinash Kumar (368828), Paridhi Agarwal (598605), Sudhanshu Rai (8428989)   +4 more
core   +1 more source