Article
Biochemistry & Molecular Biology
Chengqian Wei, Junjie Huang, Yu Wang, Yifang Chen, Xin Luo, Shaobo Wang, Zengxue Wu, Jixiang Chen
Summary: A series of new oxadiazole sulfone derivatives containing an amide moiety were synthesized to screen high-efficiency antibacterial agents for rice bacterial diseases. Compound 10 showed excellent antibacterial activity against Xanthomonas oryzae pv. oryzae and Xanthomonas oryzae pv. oryzicola, with EC50 values superior to commercial bactericides. Compound 10 demonstrated superior protective and curative activities against rice bacterial leaf blight and rice bacterial leaf streak compared to other tested compounds. Additionally, compound 10 exhibited potential mechanisms of action by affecting extracellular polysaccharides, cell membranes, and enzyme activity of dihydrolipoamide S-succinyltransferase to inhibit the growth of Xanthomonas oryzae pv. oryzae and Xanthomonas oryzae pv. oryzicola.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Kazi Nasrin Sultana, Sandeep Kumar Srivastava
Summary: In this study, the structural details of the ammonia transport tunnel in Staphylococcus aureus NH3-dependent NAD synthetase were reported and compared with other bacterial and eukaryotic enzymes. Molecular dynamics simulations revealed critical bottleneck residues and structural determinants during ammonium migration. This study has important implications for the design of novel inhibitors and the development of more effective therapeutic drugs.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Article
Biochemistry & Molecular Biology
Diego Benitez, Jaime Franco, Florencia Sardi, Alejandro Leyva, Rosario Duran, Gahee Choi, Gyongseon Yang, Taehee Kim, Namyoul Kim, Jinyeong Heo, Kideok Kim, Honggun Lee, Inhee Choi, Constantin Radu, David Shum, Joo Hwan No, Marcelo A. Comini
Summary: Trypanothione synthetase (TryS) is an important enzyme in trypanosomatids and its inhibitors show potential drug activity against three parasites, but some inhibitors are also toxic to human cells.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Shuaishuai Xing, Ying Chen, Baichen Xiong, Weixuan Lu, Qi Li, Yuanyuan Wang, Mengxia Jiao, Feng Feng, Yao Chen, Wenyuan Liu, Haopeng Sun
Summary: 2513-4169, a promising lead compound, shows potential inhibitory activity and neuroprotective effect for treating Alzheimer's disease.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Biotechnology & Applied Microbiology
Obinna Markraphael Ajunwa, Olubusola Ayoola Odeniyi, Emmanuel Oluwaseun Garuba, Mrinalini Nair, Enrico Marsili, Abiodun Anthony Onilude
Summary: This study determined the production of pyocyanin, NAD, and NAD synthetase in the electrogenic bacterium Pseudomonas aeruginosa using a Microbial Fuel Cell (MFC). The co-expression of nadD and nadC genes increased the activity of NAD synthetase and resulted in higher pyocyanin concentration, NAD/NADH levels, and MFC potential in PA-A4 strain. This finding advances our understanding of NAD biosynthetic genes in PA electrogenicity.
WORLD JOURNAL OF MICROBIOLOGY & BIOTECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Ying Chen, Xiangyin Chi, Hongjuan Zhang, Yu Zhang, Luyao Qiao, Jinwen Ding, Yanxing Han, Yuan Lin, Jiandong Jiang
Summary: In this study, a virtual screening method was used to identify potential candidates targeting ZIKV replication enzyme from two drug libraries. Posaconazole was confirmed to effectively inhibit ZIKV replication by binding with the key amino acid D666. This study provides posaconazole as a potential anti-ZIKV agent with stronger inhibitory activity than chloroquine.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Xu Lian, Zhonghua Xia, Xueyao Li, Pavel Karpov, Hongwei Jin, Igor Tetko, Jie Xia, Song Wu
Summary: This study compiled a dataset of 2,3-diaminoquinoxalines, identified a new antibacterial agent, and discovered two new GyrB inhibitors with potential for further development, through chemical synthesis, cheminformatics modeling, and virtual screening.
BIOORGANIC CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Fengmin Xiong, Xiaoyu Ding, Hao Zhang, Xiaomin Luo, Kaixian Chen, Hualiang Jiang, Cheng Luo, Heng Xu
Summary: The study identified a series of reversible non-covalent MAGL inhibitors, among which the hit DC630-8 showed significant activity against MAGL in vitro and exhibited remarkable anti-inflammatory effects.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Genshen Zhong, Yichun Wang, Qi Wang, Minna Wu, Yichuang Liu, Shitao Sun, Zhenli Li, Jinle Hao, Peiyuan Dou, Bin Lin
Summary: The study focused on a new compound AK-778-XXMU, which showed potential as a therapeutic agent against glioma by inhibiting the ID2 protein. The compound demonstrated significant suppression of the viability of glioma cells through targeting ID2, suggesting it may serve as a potent ID2 antagonist for glioma treatment.
BIOORGANIC & MEDICINAL CHEMISTRY
(2021)
Article
Food Science & Technology
Zixuan Xu, Zhenyang Hu, Zhilong Yu, Lijun Huang, Fangwei Yang, Yunfei Xie
Summary: Virtual screening targeting LuxS and LsrB proteins of Salmonella was used to identify 12 quorum sensing inhibitors (QSIs) applicable in the food industry. Among them, esculetin showed the lowest MIC and demonstrated significant inhibitory effects on Salmonella's motility, biofilm formation, extracellular polymer, and AI-2 signaling molecule production. Esculetin down-regulated the expression of genes related to quorum sensing and biofilm formation. This study highlights the potential of virtual screening and esculetin as a preservative in the food industry.
Article
Pharmacology & Pharmacy
Huizhen Ge, Lizeng Peng, Zhou Sun, Huanxiang Liu, Yulin Shen, Xiaojun Yao
Summary: In this study, novel HPK1 inhibitors were identified using virtual screening and kinase inhibition assays. Molecular dynamics simulations were performed to analyze the interaction between the identified compounds and HPK1 kinase domain. The most potent compound showed potential for further development as an HPK1 inhibitor for immunotherapy.
FRONTIERS IN PHARMACOLOGY
(2022)
Review
Biochemistry & Molecular Biology
Jared A. Miles, Benjamin P. Ross
Summary: Virtual screening techniques, such as LBVS and SBVS, have emerged as powerful tools for drug discovery in Alzheimer’s disease (AD). Cholinesterases, well-suited for virtual screening, have been the target of numerous studies utilizing these techniques to discover novel inhibitors. Confirmation of the in vitro activity of screening compounds is highlighted as a crucial step in the drug discovery process.
ACS CHEMICAL NEUROSCIENCE
(2021)
Article
Chemistry, Medicinal
Chayanin Hanwarinroj, Nareudon Phusi, Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Khomson Suttisintong, Prasat Kittakoop, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
Summary: This study used in silico screening approaches to discover four novel InhA inhibitors with potential activity against Mycobacterium tuberculosis. The binding interactions and binding energy of the candidate compounds were investigated using molecular mechanics calculations. These compounds showed suitable physicochemical, pharmacokinetic, and antibacterial properties, making them promising hit compounds for further experimental studies.
FUTURE MEDICINAL CHEMISTRY
(2022)
Article
Medicine, Research & Experimental
Jonna Tenhunen, Tomas Kucera, Marjo Huovinen, Jenni Kublbeck, Egils Bisenieks, Brigita Vigante, Zaiga Ogle, Gunars Duburs, Martin Dolezal, Ruin Moaddel, Maija Lahtela-Kakkonen, Minna Rahnasto-Rilla
Summary: SIRT6, a member of sirtuin family, plays a role in regulating cellular processes related to aging, metabolism, and cancer development. This study identified novel compounds targeting SIRT6 and discovered both inhibitors and a highly potent activator, demonstrating potential in anticancer therapy for breast cancer. The inhibitors showed a decrease in cell proliferation across various breast cancer cells, while the activator exhibited significant activation and cell cycle arrest in triple negative cells.
BIOMEDICINE & PHARMACOTHERAPY
(2021)
Article
Pharmacology & Pharmacy
Yuting Wang, Hai Zhang, Jindong Li, Miao-Miao Niu, Yang Zhou, Yuanqian Qu
Summary: Four potential noncovalent KRAS(G12D) inhibitors were identified in this study using virtual screening and biological evaluation, with hit 3 showing the most promise. These findings provide a basis for the development of treatments for KRAS(G12D)-driven cancers.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Chemistry, Medicinal
Shibin Zhao, Julian Maceren, Mia Chung, Samantha Stone, Raphael Geiben, Melissa L. Boby, Bradley S. Sherborne, Derek S. Tan
Summary: Antibiotic resistance is a major threat to public health, with Gram-negative bacteria presenting unique challenges due to their low permeability and efflux pumps. Limited understanding of the chemical rules for overcoming these barriers hinders antibacterial drug discovery. Efforts to address this issue, such as screening compound libraries and using cheminformatic analysis, have led to the design of sulfamidoadenosines with diverse substituents, showing potential utility in accumulation in Escherichia coli.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Jichun Li, Qing Li, Shuai Xia, Jiahuang Tu, Longbo Zheng, Qian Wang, Shibo Jiang, Chao Wang
Summary: This study successfully developed a short peptide mimetic as a MERS-CoV fusion inhibitor by reproducing the key recognition features of the HR2 helix. The resulting 23-mer lipopeptide showed comparable inhibitory effect to the 36-mer HR2 peptide HR2P-M2. This has important implications for developing short peptide-based antiviral agents to treat MERS-CoV infection.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Krista Jaunsleine, Linda Supe, Jana Spura, Sten van Beek, Anna Sandstrom, Jessica Olsen, Carina Halleskog, Tore Bengtsson, Ilga Mutule, Benjamin Pelcman
Summary: Beta(2)-adrenergic receptor agonists can stimulate glucose uptake by skeletal muscle cells and are therefore potential treatments for type 2 diabetes. The chirality of compounds has a significant impact on the activity of these agonists. This study found that certain synthesized compounds showed higher glucose uptake activity. These findings provide important information for the design of novel beta(2)AR agonists for T2D treatment.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Xin Xu, Jia Chen, Guan Wang, Xiaojuan Zhang, Qiang Li, Xiaobo Zhou, Fengying Guo, Min Li
Summary: The study focuses on EZH2, a promising therapeutic target for various types of cancers. Researchers designed and synthesized a series of novel derivatives aiming to enhance the EZH2 inhibition activity. Among them, compound 28 displayed potent EZH2 inhibition activity and showed high anti-proliferative effects in lymphoma cell lines and xenograft mouse models. The study suggests that compound 28 has potential as a therapeutic candidate for EZH2-associated cancers.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Wei Zhang, Wei Liu, Ya-Dong Zhao, Li-Zi Xing, Ji Xu, Rui-Jun Li, Yun-Xiao Zhang
Summary: This study developed a series of aromatic amide derivatives based on Rhein and investigated their inhibitory activity against alpha-Syn aggregation. Two of these compounds showed promising potential in treating Parkinson's disease by stabilizing alpha-Syn's conformation and disassembling alpha-Syn oligomers and fibrils.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Mani Sharma, S. S. S. S. Sudha Ambadipudi, Neeraj Kumar Chouhan, V. Lakshma Nayak, Srihari Pabbaraja, Sai Balaji Andugulapati, Ramakrishna Sistla
Summary: Therapeutically active lipids in drug delivery systems can enhance the safety and efficacy of treatment. The liposome formulation created using synthesized biologically active lipids showed additive anti-cancer effects and reduced tumorigenic potential.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)