Results 211 to 220 of about 391,445 (298)

Methylophiopogonanone a attenuates pulmonary fibrosis by inhibiting SPP1‐mediated macrophage polarization via the PI3K/Akt pathway

Animal Models and Experimental Medicine, EarlyView.
Transcriptome sequencing identified secreted phosphoprotein 1 (SPP1) as a crucial target through which methylophiopogonanone A (MOA) ameliorates pulmonary fibrosis. Molecular docking and microscale thermophoresis (MST) assays confirmed a favorable binding affinity between MOA and SPP1.
Fan Yang, Tian Li, Weiran Jia, Dingjie Xu, Liangdan Sun, Yanlei Ge, Yiwei Shi, Hong Xu, Xudong Song, Fuyu Jin, Na Mao   +10 more
wiley   +1 more source

Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities. [PDF]

Int J Mol Sci
Azam F, Almahmoud SA.
europepmc   +1 more source

Stereoselective Biotransformation: Transfer of Learning to Advance Drug Metabolism and Biocatalysis

Angewandte Chemie, EarlyView.
Understanding stereoselective biotransformations has implications for predicting drug disposition and response and may also inspire novel biocatalytic and biomimetic strategies to address challenges in metabolite and API synthesis. ABSTRACT Chirality is an important determinant of drug action, as enantiomers can exhibit markedly different ...
Grace A. Okunlola, Godwin A. Aleku
wiley   +2 more sources

Pharmacological evaluation of Adenostemma lavenia acetone extract in Swiss Albino mice: Analgesic, anti‐inflammatory, and thrombolytic insights from in vivo, in vitro, density functional theory, and molecular docking studies

Animal Models and Experimental Medicine, EarlyView.
Adenostemma lavenia, a traditionally used medicinal plant, has been employed to manage pain, inflammation, and circulatory issues. This study investigates the analgesic, anti‐inflammatory, and thrombolytic potentials of the acetone extract of A. lavenia leaves (AEAL) using in vivo, in vitro, and in silico methods.
Nusrat Jahan Moon, Mahathir Mohammad, Md. Jahirul Islam Mamun, Fahmina Binty Azim Nova, Nazmul Hasan Eshaque, Md. Hossain Rasel, Zobayed Islam, Md. Mahmudul Hasan, Md. Liakot Ali, Md. Tanvir Chowdhury, S. M. Moazzem Hossen   +10 more
wiley   +1 more source

Identification of hTAS2R38 bitter taste receptor antagonists via homology modeling and molecular docking. [PDF]

Curr Res Food Sci
Qiu H, Ma D, Dong B, Liu Z, Qian C.
europepmc   +1 more source

Bottom‐Up Coacervate‐Based Artificial Cells: Integrating Cellular Hallmarks into Complex Life‐Like Systems

Angewandte Chemie, EarlyView.
Current interest in artificial cell research underscores its potential to deepen our understanding of life's fundamental processes. This review highlights advances in bottom‐up coacervate‐based artificial cell engineering via combined integration of cellular hallmarks.
Arjan Hazegh Nikroo, Angshuman Das, Madelief A. M. Verwiel, Jan C. M. van Hest   +3 more
wiley   +2 more sources

Synergistische Entwicklungsstrategien von Inhibitoren gegen humane UDP‐Galactose‐4‐Epimerase

Angewandte Chemie, EarlyView.
Die Epimerase GalE ist essenziell für die Biosynthese von krebsrelevanten O‐GalNAc Glykanen. Wir verwenden orthogonales, strukturbasiertes Screening niedermolekularer Fragmente an, um kovalente und nichtkovalente Inhibitoren gegen GalE mit nicht mehr als 22 optimierten Verbindungen zu erhalten.
William M. Browne, Jonathan Pettinger, Teresa Weckwerth, Andrew Purkiss, Sing Hei Lok, Louisa Penicaut, Roksana Ogrodowicz, Raveena Prema, Simone Kunzelmann, Chloe Roustan, Ganka Bineva‐Todd, Saskia Pieters, Francesca Zappacosta, Alfred E. Doherty, Isobel Oram, Christelle Soudy, Robert Quinlan, Joanna Redmond, Svend Kjaer, David House, Stephane Mouilleron, Jacob T. Bush, Benjamin Schumann   +22 more
wiley   +1 more source

Exploring the Mechanism of Oral Cancer With Shikonin Based on the Network Pharmacology and Molecular Docking Technology. [PDF]

Int Dent J
Hou L, Wang K, Wang Y, Li J, Guo L, Zhao Q.   +5 more
europepmc   +1 more source

Minimal ATP‐Independent N2‐Reducing Systems Defined by L‐Cluster‐Bound Nitrogenase Assembly Platforms

Angewandte Chemie, EarlyView.
Association of the L‐cluster with the nitrogenase assembly proteins NifEN (NifENL) or NifB (NifBL) intrinsically endows these proteins with N2‐reducing activity, enabling in vitro N2‐reduction by NifENL and NifBL when supplied with chemical reductants or photoexcited quantum dots while supporting in vivo N2‐fixation in NifENL‐ and NifENL‐expressing ...
Robert Quechol, Yimo Yang, Chi Chung Lee, Markus W. Ribbe, Yilin Hu   +4 more
wiley   +2 more sources