Results 101 to 110 of about 2,447,781 (239)

Streptomyces koyangensis L-asparaginase: computational prediction of dual-mechanism BCL-2 interaction in acute lymphoblastic leukemia

Scientific Reports
The present research uses integrative computational analysis to assess Streptomyces koyangensis L-asparaginase as a therapeutic against acute lymphoblastic leukemia (ALL), overcoming immunogenicity and cross-reactivity issues with E.
Gayatri Solanki, Chirag Prajapati, Rekha Gadhvi, Laxmikant Kamble, Mukesh Chandra Sharma, Sunil Tulshiram Hajare   +5 more
doaj   +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-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

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

Combining structure-based pharmacophore modeling, virtual screening, and in silico ADMET analysis to discover novel tetrahydro-quinoline based pyruvate kinase isozyme M2 activators with antitumor activity

, 2014
Can Chen,1,2,* Ting Wang,1,3,* Fengbo Wu,1,* Wei Huang,4 Gu He,1 Liang Ouyang,1 Mingli Xiang,1 Cheng Peng,4 Qinglin Jiang1,2 1State Key Laboratory of Biotherapy and Department of Pharmacy, West China Hospital, Sichuan University, Chengdu, 2College of ...
Huang W, He G, Wang T, Peng C, Jiang Q, Ouyang L, Chen C, Wu F, Xiang M   +8 more
core  

Pharmacophore modeling: advances, limitations, and current utility in drug discovery

, 2014
Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug design. The concept of the pharmacophore has been widely applied to the rational design of novel drugs.
Qing, Xiaoyu, Lee, Xiao Yin, De Raeymaecker, Joren, De Maeyer, Marc, Tame, Jeremy R.H., Zhang, Kam Y.J., Voet, Arnout   +6 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

Stereoselective Synthesis of β‐C‐glycosides From Exoglycals Through Radical C─C Bond Formation

Chemistry – A European Journal, EarlyView.
We describe herein a convenient strategy for the preparation of β‐C‐glycosides via the addition of radical species onto exoglycals. This method is efficient, general and achieved in mild conditions starting from xanthates derivatives and using triethylborane as initiator and 4‐tert‐butylcatechol as hydrogen atom source. This hydroalkylation reaction is
Noémie Murard, Guillaume Pilet, David Gueyrard   +2 more
wiley   +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

Halogenated Tryptophans Improve Integrin αVβ6 Affinity of Cyclic RGD Peptides and Provide Handles for Late‐Stage Derivatization

Chemistry – A European Journal, EarlyView.
Lighting up αVβ6: Halotryptophan engineering converts an RGD scaffold into a modular αVβ6 ligand platform, enabling picomolar affinity and late‐stage functionalization. The resulting probes combine high selectivity with fluorescence for FACS and tumor imaging.
Beate Nachtigall, Caroline Brinkmann, Jana Langosch, Anke Nieß, Norbert Sewald   +4 more
wiley   +1 more source