Results 231 to 240 of about 107,002 (300)

Kinetic and computational molecular docking simulation study of novel kojic acid derivatives as anti-tyrosinase and antioxidant agents. [PDF]

J Enzyme Inhib Med Chem, 2019
Chen YM, Li C, Zhang WJ, Shi Y, Wen ZJ, Chen QX, Wang Q.   +6 more
europepmc   +1 more source

Smart Integration of Structural Biology and Medicinal Chemistry to Unlock Target‐Driven Drug Discovery

Medicinal Research Reviews, EarlyView.
ABSTRACT To enhance drug discovery efforts, medicinal chemists should evaluate, filter, and utilize relevant structural information about target proteins. Acquiring and interpreting protein structures is crucial for elucidating ligand‐receptor interactions and addressing ADME‐related considerations, making it an essential aspect of medicinal chemistry.
Matteo Rossi Sebastiano, Giulia Apprato, Serena Francisco, Giuseppe Ermondi, Giulia Caron   +4 more
wiley   +1 more source

QSAR analysis and molecular docking simulation of norepinephrine transporter (NET) inhibitors as anti-psychotic therapeutic agents. [PDF]

Heliyon, 2019
Olasupo SB, Uzairu A, Shallangwa G, Uba S.   +3 more
europepmc   +1 more source

Multi‐Targeting Ligands as Prospective Therapeutics for Alzheimer's Disease, a Prevalent Neurodegenerative Disorder: Mechanistic Insights, Emerging Targets and Drug Discovery Campaigns

Medicinal Research Reviews, EarlyView.
ABSTRACT Alzheimer's disease (AD) is a debilitating neurodegenerative condition characterized by progressive cognitive impairment, memory deterioration, and neuronal dysfunction. Its complex pathophysiology involves multiple interlinked processes, including amyloid‐β (Aβ) aggregation, tau hyperphosphorylation, oxidative stress, neuroinflammation ...
Amandeep Thakur, Mandeep Rana, Sakshi Vanjani, Kei‐Chi Liou, Rajeev Taliyan, Kunal Nepali, Chih‐Hao Yang   +6 more
wiley   +1 more source

Investigation of the Mechanism of Cinnamaldehyde in Irritable Bowel Syndrome Based via Network Pharmacology, Molecular Docking, and Animal Experiments

Pediatric Discovery, EarlyView.
Through network pharmacology and molecular docking, it has been discovered that CA can target MAOB, among other proteins, to exert a therapeutic effect in IBS. In vivo, CA lowered visceral hypersensitivity, anxiety and depression‐like behaviors, and fecal water content, highlighting its therapeutic potential for IBS via anti‐inflammatory pathways ...
Qingyang Yu, Boqing Xu, Chunfang Dai, Yayan Pang, Zhifang Dong   +4 more
wiley   +1 more source

Exploring the Reproductive Toxicity of Bisphenol S Through a Network Toxicology and Molecular Docking Analysis

Pediatric Discovery, EarlyView.
Utilizing network toxicology, molecular docking, and dynamic simulations to investigate the potential reproductive toxicity of bisphenol S (BPS). ABSTRACT The aim of this study was to investigate the potential reproductive toxicity of bisphenol S (BPS) and the related molecular mechanisms through a network toxicology approach.
Siyuan Wang, Yan Fu, Xu Huang, Qitong Guo, Xiangqin Zheng, Shengde Wu, Lianju Shen, Guanghui Wei   +7 more
wiley   +1 more source

Unsaturated biobased polyesters from bicyclic α‐pinene‐based diols

Polymer International, EarlyView.
We present the synthesis of four biosourced unsaturated polyesters made from chiral terpene‐based diols and esters of renewable diacids. The resulting materials harbor a bicyclic pinene ring in their backbones which leads to enhanced thermal properties while still conferring susceptibility to enzyme hydrolysis for chains having a cis alkene.
Ganapathy Ranjani, Shengwei Sun, Erik Sundén, Diana Bernin, Per‐Olof Syrén   +4 more
wiley   +1 more source

Integrative Modeling in the Age of Machine Learning: A Summary of HADDOCK Strategies in CAPRI Rounds 47–55

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT The HADDOCK team participated in CAPRI rounds 47–55 as server, manual predictor, and scorers. Throughout these CAPRI rounds, we used a plethora of computational strategies to predict the structure of protein complexes. Of the 10 targets comprising 24 interfaces, we achieved acceptable or better models for 3 targets in the human category and 1 ...
Victor Reys, Marco Giulini, Vlad Cojocaru, Anna Engel, Xiaotong Xu, Jorge Roel‐Touris, Cunliang Geng, Francesco Ambrosetti, Brian Jiménez‐García, Zuzana Jandova, Panagiotis I. Koukos, Charlotte van Noort, João M. C. Teixeira, Siri C. van Keulen, Manon Réau, Rodrigo V. Honorato, Alexandre M. J. J. Bonvin   +16 more
wiley   +1 more source

Bioinformatics‐Driven Design and Evaluation of Recombinant Multi‐Epitope Immunogens Derived From Snake Venom Toxins as Potential Antivenom Candidates

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT Snakebite envenomation is a major public health concern, particularly in low‐ and middle‐income regions where access to safe and effective antivenoms is limited. Traditional antivenoms, derived from immunization with crude venom, often trigger adverse reactions and lack specificity against key venom components.
Hanan Maoz, Amir Elalouf
wiley   +1 more source

The X‐Ray Crystal Structure of BorF, the Flavin Reductase Subunit of a Two‐Component Flavin‐Dependent Tryptophan Halogenase

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT BorF is a short‐chain flavin reductase from a desert soil bacterium that uses NADH to reduce FAD to FADH2, which is used by the tryptophan‐6‐halogenase BorH to chlorinate tryptophan in the biosynthetic pathway of borregomycin A. The X‐ray crystal structure of BorF bound to FAD was solved to 2.37 Å by molecular replacement.
Zheng Ma, Emily W. Rady, Aravinda J. de Silva, John J. Bellizzi III   +3 more
wiley   +1 more source