Article
Biochemistry & Molecular Biology
Xiaoyu Ding, Zijie Zhao, Yue Wu, Hao Zhang, Kaixian Chen, Cheng Luo, Xiaomin Luo, Heng Xu
Summary: The study evaluated binding sites of Nur77 with small molecules and discovered compound 13e with the strongest binding affinity, predicting its binding mode. This compound showed significant anti-inflammatory activity in TNF-α-induced HepG2 cell model.
BIOORGANIC CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Gaixia Zhang, Hui Wang, Linchun Shi, Yang Liu, Ruyu Yao, Chun Sui, Chengmin Yang, Hongliang Ji, Qiuling Wang, Jianhe Wei
Summary: This study investigated the challenge of identifying cultivated Bupleurum species and proposed a method combining DNA barcoding and complete chloroplast genomes, which successfully identified all cultivated Bupleurum individuals. This provides a reliable and promising strategy for the identification of medicinal plant species with similar taxonomic problems.
Article
Pharmacology & Pharmacy
Congcong Chen, Qicai Yin, Junshen Tian, Xiaoxia Gao, Xuemei Qin, Guanhua Du, Yuzhi Zhou
Summary: The combination of Radix Bupleuri and Radix Paeoniae Alba can significantly improve the bioavailability of certain components, leading to enhanced neuroprotective and anti-inflammatory activities. This study used a novel approach combining multi-component pharmacokinetics with metabolomics to analyze the in vivo effects of the herb pair, contributing to a better understanding of their compatibility.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Biology
Sobia Ahsan Halim, Muhammad Waqas, Ajmal Khan, Hanan A. Ogaly, Gehan Othman, Ahmed Al-Harrasi
Summary: Sinusitis is a common respiratory inflammatory condition worldwide, requiring the urgent development of new drug candidates to combat side effects of existing drug regimens. Through screening drug-like molecules targeting alpha 2-adrenergic receptor, ten potential candidates were identified, showing strong binding affinity for alpha 2-AR.
COMPUTERS IN BIOLOGY AND MEDICINE
(2023)
Article
Chemistry, Multidisciplinary
Hermann Neitz, Niels Benjamin Paul, Florian R. Hage, Christina Lindner, Roman Graebner, Michael Kovermann, Franziska Thomas
Summary: The study presents a combinatorial approach to identify novel functional mini-proteins based on the WW-domain scaffold. The WW domain fragments were reconstituted through coiled coil association, and the binding properties were fully restored. Using this approach, specific binding domains for ATP and phosphorylcholine were identified.
Article
Chemistry, Applied
Zhipeng Yu, Yingxue Wang, Wenzhu Zhao, Jianrong Li, David Shuian, Jingbo Liu
Summary: Peptides ADM and ADW from Oncorhynchus mykiss nebulin hydrolysates were found to block the binding of bitter substances into the bitter taste receptor TAS2R14, reducing bitterness intensity. Hydrogen bond interaction and hydrophobic interaction played important roles in the high affinities of these peptides for the receptor.
Article
Multidisciplinary Sciences
Sayangku Nor Ariati Mohamad Aris, Mohd Zulhilmi Abdul Rahman, Raja Noor Zaliha Raja Abd Rahman, Mohd Shukuri Mohamad Ali, Abu Bakar Salleh, Chian Ying Teo, Thean Chor Leow
Summary: Riboflavin synthase is a crucial enzyme in microorganisms and a potential drug target due to its absence in humans. This study focused on Leptospira kmetyi, a pathogenic bacterium causing leptospirosis, and used computational methods to identify inhibitors for the enzyme. Potential compounds were screened and evaluated for stability through molecular dynamics simulations, providing insights for the development of novel anti-leptospirosis drugs.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2021)
Article
Chemistry, Analytical
Shiyu Wang, Yang Liu, Yijian Li, Menghua Lv, Kai Gao, Ying He, Wenbo Wei, Yonggang Zhu, Xuan Dong, Xun Xu, Zida Li, Longqi Liu, Ya Liu
Summary: The study presents a droplet-based microfluidic platform for efficient screening and sorting of tumor antigen-specific T cells, demonstrating high throughput capability and validation through single-cell RNA sequencing. The platform offers a precise and efficient means for T cell immunotherapy, potentially promoting T cell-based anti-tumor therapies.
ANALYTICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Zixuan Cheng, Mrinal Bhave, Siaw San Hwang, Taufiq Rahman, Xavier Wezen Chee
Summary: Protein kinase p38? is a crucial target for cancer treatment. In this study, a virtual screening framework combining machine learning-based modeling and conventional drug discovery techniques was employed to identify potential p38? inhibitors. Through filtering and molecular dynamics simulations, a promising compound that inhibits p38? activity and hepatocellular carcinoma cell growth was discovered. This hit compound could serve as a prospective scaffold for developing potent p38? inhibitors against cancer.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Binjie Li, Tianji Zhang, Hui Cao, Vito Ferro, Jinping Li, Mingjia Yu
Summary: The spike protein on the surface of the SARS-CoV-2 virus is crucial for its fusion with host cells, and heparan sulfate facilitates this fusion process. Researchers have developed a pentasaccharide library to disrupt the interaction between heparan sulfate and the receptor binding domain (RBD) of the spike protein. Molecular modeling and drug-likeness calculations were performed to assess the antiviral properties of the most promising pentasaccharide. The findings provide valuable insights for the development of HS-mimetics as potential anti-SARS-CoV-2 agents.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
XinYing Zhu, Chao Yang, Lei Zhang, Jing Li
Summary: This study aimed to find compounds with dual XOR and URAT1 inhibitory activity to address the issue of insufficient potency by single-target drugs. Multiple computational methods were used to screen and evaluate potential dual inhibitors.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Analytical
Zheng-Yong Zhang, Ya-Ju Zhao, Fang-Jie Guo, Hai-Yan Wang
Summary: This study established an intelligent recognition method for identifying the geographic origin of Radix bupleuri using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) and support vector machine (SVM) algorithm. The results showed that the SVM algorithm can effectively identify the origin of Radix bupleuri with a high recognition rate of 98.5%.
JOURNAL OF AOAC INTERNATIONAL
(2023)
Article
Biochemistry & Molecular Biology
Keerthana Karunakaran, Rajiniraja Muniyan
Summary: In this study, potential inhibitors targeting AKT1 were found through structure-based virtual screening from a natural compounds library. Molecular docking and simulation analysis revealed that hit 1, hit 2, and hit 5 had better binding affinity, stability, and compactness, and possessed molecular features required for allosteric inhibition.
MOLECULAR DIVERSITY
(2023)
Article
Biochemistry & Molecular Biology
Md Ataul Islam, Dawood Babu Dudekula, V. P. Subramanyam Rallabandi, Sridhar Srinivasan, Sathishkumar Natarajan, Hoyong Chung, Junhyung Park
Summary: This study screened the PubChem database and used molecular docking and machine learning to identify potential CYP3A5 molecules for therapeutic applications in cardiovascular diseases. In silico pharmacokinetics and toxicity assessments showed that five molecules had acceptable profiles. Molecular dynamics simulations revealed the dynamic behavior of the molecules in CYP3A5 and binding free energy calculations confirmed their high binding affinity. Further in vitro and in vivo validations are needed.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Medicinal
Chenpeng Yao, Zheyuan Shen, Liteng Shen, Kailibinuer Kadier, Jingyi Zhao, Yu Guo, Lei Xu, Ji Cao, Xiaowu Dong, Bo Yang
Summary: This study introduces a sophisticated virtual screening approach to identify potential JNK3 inhibitors. Compound 6 emerged as the most promising, exhibiting potent kinase inhibitory activity and reducing the release of inflammatory substances. Insights into the binding mode of compound 6 to JNK3 pave the way for refined drug development strategies. These results underscore the efficacy of the hybrid virtual screening workflow in identifying robust JNK3 inhibitors for innovative treatments against neuroinflammation and neurodegenerative disorders.