Results 91 to 100 of about 380,132 (123)

Quantitative structure-activity relationships, molecular docking and molecular dynamics simulations reveal drug repurposing candidates as potent SARS-CoV-2 main protease inhibitors

Journal of Biomolecular Structure and Dynamics, 2021
The current outbreak of COVID-19 is leading an unprecedented scientific effort focusing on targeting SARS-CoV-2 proteins critical for its viral replication.
A. S. de Souza, R. F. de Souza, C. Guzzo
semanticscholar   +1 more source

Photopatterned Designer Disclination Networks in Nematic Liquid Crystals

Advanced Optical Materials, 2021
Linear defect‐disclinations are of fundamental interest in understanding complex structures explored by soft matter physics, elementary particles physics, cosmology, and various branches of mathematics.
Yubing Guo, Miao Jiang, Sajedeh Afghah, C. Peng, R. Selinger, O. Lavrentovich, Q. Wei   +6 more
semanticscholar   +1 more source

Combining multidimensional chromatography-mass spectrometry and feature-based molecular networking methods for the systematic characterization of compounds in the supercritical fluid extract of Tripterygium wilfordii Hook F.

In Analysis, 2022
Tripterygium wilfordii Hook F from the family Celastraceae is a traditional Chinese medicine (TCM) whose principal chemical constituents are terpenoids, including sesquiterpene alkaloids and diterpenoids, which have unique and diverse structures and ...
Boqu Qu, Yanfang Liu, Aijin Shen, Zhimou Guo, Long Yu, Dian Liu, Feifei Huang, Ting Peng, Xinmiao Liang   +8 more
semanticscholar   +1 more source

Bioactivity-Based Molecular Networking-Guided Isolation of Epicolidines A-C from the Endophytic Fungus Epicoccum sp. 1-042.

Journal of Natural Products
Bioactivity-based molecular networking-guided fractionation enabled the isolation of three new polycyclic tetramic acids bearing cis-decalin, epicolidines A-C (1-3), along with one known compound, PF 1052 (4), from the endophytic fungus Epicoccum sp.
Shanshan Chang, Yihong Li, Xinyue Huang, Ning He, Mengyuan Wang, Jiahan Wang, Mengna Luo, Yan Li, Yunying Xie   +8 more
semanticscholar   +1 more source

Molecular networks of secondary metabolism accumulation in plants: Current understanding and future challenges

Industrial crops and products (Print), 2023
Shuang Liu, Q. Zhang, Larwubah Kollie, Juane Dong, Zongsuo Liang   +4 more
semanticscholar   +1 more source

Ultrahigh-performance liquid chromatography Q-Exactive-Orbitrap mass spectrometry and molecular network analysis alongside network pharmacology to elucidate the active constituents and mechanism of action of Huahong tablet in treating pelvic inflammatory disease.

Rapid Communications in Mass Spectrometry
RATIONALE Huahong tablet, a commonly used clinical Chinese patent medicine, shows good efficacy in treating pelvic inflammation and other gynaecological infectious diseases.
Shuang Li, Zhiyan Liu, Haiping Zeng, Jinyu Fu, Mo Sun, Chun Bao, Chenning Zhang   +6 more
semanticscholar   +1 more source

Dereplication of 4‐Quinolone Alkaloids from Waltheria Indica (Malvaceae) Tissues Using Molecular Network Tools

Chemistry and Biodiversity
Waltheria indica (Malvaceae) is a plant popularly used in folk medicine by traditional African and indigenous communities, and in various countries worldwide, to treat general inflammation.
Raquel Medeiros Silva, Murilo Marinho Castro Lima, F. Cotinguiba   +2 more
semanticscholar   +1 more source

Reconstruction of quality marker system for Ginkgo Folium tablet using UHPLC-Q-Orbitrap MS, quantum chemical calculation, network pharmacology, and molecular simulation.

Phytochemical Analysis
INTRODUCTION Ginkgo Folium tablet (GFT) is a patented traditional Chinese medicine prepared from Ginkgo biloba leaves extract (GBE). However, the current quality indicators for GFT or GBE as designated by the Chinese Pharmacopoeia are insufficient in ...
Ban Chen, Shuangshuang Liu, Xican Li, Chunhou Li, Rongxin Cai, Jingyuan Zeng, Yuchen Hu, Jiangtao Su, Shaoman Chen   +8 more
semanticscholar   +1 more source

Comparison of the Chemical Composition in Different Parts of Paris polyphylla Var. Yunnanensis Using Ultrahigh‐Performance Liquid Chromatography‐Quadrupole Time‐of‐Flight Tandem Mass Spectrometry Combined With Molecular Networking and Quantitative Analysis

Separation Science Plus
Paris polyphylla var. yunnanensis (PPY) is a traditional and valuable Chinese medicine in China, which is one of the important raw materials for many proprietary Chinese medicines, but its wild resources are scarce and the quality of cultivated products ...
Pengjuan Li, Hong Xu, Yuangui Yang
semanticscholar   +1 more source

Chemical Characterization of the Traditional Chinese Medicine Zishui Qingxin Yin by Ultra-High Performance Liquid Chromatography and Q Exactive Orbitrap Mass Spectrometers Combined With Molecular Networking and Quantitative Analysis of the Main Components by High-Performance Liquid Chromatography Wi

Journal of Separation Science
Atopic dermatitis is a recurrent, pruritic, localized eczema. Zishui Qingxin Yin (ZSQXY) is derived from two classic prescriptions, Daochi San and Bao He Wan, and has a significant antipruritic effect in clinical practice, but the pharmacodynamic ...
Fei Pang, Yi-Wei Zhou, Ying-Chu Shi, Yu-Xin Yu, Jiu-Xia Gao, Ling Zhang, Jia Xu   +6 more
semanticscholar   +1 more source