Results 41 to 50 of about 55,819 (261)

RaPID Selection of Backbone Macrocyclic Peptides Targeting Akt2

Angewandte Chemie, EarlyView.
Backbone macrocyclic peptide library (BMP) library was screened against Akt2 via RaPID to discover potent BMPPakti‐3 (IC50 = 34 nM). ABSTRACT Backbone‐cyclic peptides (BMPs) are an attractive class of molecules appeared in diverse natural bioactive products. However, mRNA display technology coupled with ribosomal synthesis is intrinsically inapplicable
Koki Shinbara, Ekishin Yanagi, Ayaka Aizawa, Takayuki Katoh, Hiroaki Suga   +4 more
wiley   +2 more sources

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

Targeting Monoamine Oxidase B for the Treatment of Alzheimer’s and Parkinson’s Diseases Using Novel Inhibitors Identified Using an Integrated Approach of Machine Learning and Computer-Aided Drug Design

Mathematics, 2023
Neurological disorders are disorders characterized by progressive loss of neurons leading to disability. Neurotransmitters such as nor-adrenaline, dopamine, and serotonin are partially regulated by the enzyme monoamine oxidase (MAO).
Arif Jamal Siddiqui, Sadaf Jahan, Maqsood Ahmed Siddiqui, Andleeb Khan, Mohammed Merae Alshahrani, Riadh Badraoui, Mohd Adnan   +6 more
doaj   +1 more source

DOTA‐grafted Cationic Polymers Behaving as Powerful Macromolecular Resistance‐reversal Agents (MRRAs) Combating Against New Delhi Metallo‐β‐lactamase (NDM)‐producing Bacteria

Advanced Science, EarlyView.
Two macromolecular resistance‐reversal agents (MRRAs)—linear (MRRAL) and nanostructured (MRRAN) polymers were fabricated by integrating DOTA motifs into tunable polycationic scaffolds. MRRAs exhibit superior antibacterial potency once combined with meropenem (MEM) through (i) bacterial membrane disruption via localized cationic charge and ...
Ruixue Wang, Jian Zhang, Yun li, Liping Qiao, Zhuorui Dong, Dandan Cui, Peirong Bai, Liping Li, Bing Cao, Ruiping Zhang   +9 more
wiley   +1 more source

Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011 [PDF]

, 2012
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach, Janosch, Buscató, Estel la, Hahn, Steffen, Hofmann, Bettina, Klingler, Franca-Maria, Moser, Daniel, Proschak, Ewgenij, Steinhilber, Dieter, Wiśniewska, Joanna   +8 more
core  

Synthesis and evaluation of designed PKC modulators for enhanced cancer immunotherapy. [PDF]

, 2020
Bryostatin 1 is a marine natural product under investigation for HIV/AIDS eradication, the treatment of neurological disorders, and enhanced CAR T/NK cell immunotherapy.
Hardman, Clayton, Ho, Stephen, Luu-Nguyen, Quang, Marsden, Matthew D, Shimizu, Akira, Sloane, Jack L, Soliman, Mohamed SA, Wender, Paul A, Zack, Jerome A   +8 more
core  

Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method [PDF]

, 2009
Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering ...
Bureau, R., Mueller, C., Varin, T., Willett, P.   +3 more
core   +1 more source

FASLG Derived from Fibroblasts in Hydroxyapatite‐Rich Microenvironment Induces Urothelial Anoikis to Trigger Randall's Plaque Exposure

Advanced Science, EarlyView.
Randall's plaques (RP) serve as the nidus for calcium oxalate (CaOx) kidney stones. The current study reveals that hydroxyapatite (HAP) crystals activate the THY1–GSK3α/β–β‐catenin axis in renal interstitial fibroblasts (hRIFs), inducing FASLG secretion.
Minghui Liu, Maolan Wu, Meng Gao, Yongchao Li, Miao Yuan, Zhangcheng Liao, Zhi Liu, Yizhou Wang, Yu Cui, Jinbo Chen, Cheng He, Zhiyong Chen, Feng Zeng, Hequn Chen, Zewu Zhu   +14 more
wiley   +1 more source

Pharmacophore-Based Virtual Screening and In-Silico Explorations of Biomolecules (Curcumin Derivatives) of Curcuma longa as Potential Lead Inhibitors of ERBB and VEGFR-2 for the Treatment of Colorectal Cancer

Molecules, 2023
The newly FDA-approved drug, Axitinib, is an effective therapy against RTKs, but it possesses severe adverse effects like hypertension, stomatitis, and dose-dependent toxicity.
Syeda Abida Ejaz, Mubashir Aziz, Mohamed Fawzy Ramadan, Ammara Fayyaz, Muhammad Sajjad Bilal   +4 more
doaj   +1 more source

Visual and computational analysis of structure-activity relationships in high-throughput screening data [PDF]

, 2001
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent
Agrafiotis, Agrafiotis, Ahlberg, Ajay, Ajay, Bayada, Bemis, Bernard, Bonabeau, Brown, Calvert, Card, Chen, Chen, Cho, Christianini, Clark, Clark, Cox, Duda, Edwards, Engels, Frimurer, Gao, Garrido, Ghose, Gillet, Gillet, Hand, Hann, Haupts, Hayward, Hertzberg, Izrailev, Jiang, Jones-Hertzog, Kirew, Kobayashi, Kohonen, Ladd, Lee, Lepre, Martin, Mason, Mello, Meyer, Miller, Mitchell, Oprea, Peter Gedeck, Peter Willett, Poroikov, Rhodes, Roberts, Roberts, Ros, Rusinko, Sadowski, Sadowski, Scherf, Sheridan, Shi, Stanton, Su, Teague, Thompson, Tropsha, Tufte, Tufte, Wagener, Walters, Wang, Wedin, Xie, Xu, Zupan   +75 more
core   +1 more source