journal
https://read.qxmd.com/read/38997239/novel-phenylpiperazine-derivatives-as-potent-transient-receptor-potential-vanilloid-1-antagonists
#1
JOURNAL ARTICLE
Lina Jing, Chunxia Liu
Transient receptor potential vanilloid 1 (TRPV1) is a non-selective cation channel, which is considered a highly validated target for pain perception. Repeated activation with agonists to desensitize receptors or use the antagonists can both exert analgesic effects. In this work, two series of novel phenylpiperazine derivatives were designed, synthesized, and evaluated for the in vitro receptor inhibitory activity and in vivo analgesic activity. Among them, L-21 containing sulfonylurea group was identified with potent TRPV1 antagonistic activity and analgesic activity in various pain models...
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38997237/synthesis-and-cytotoxic-evaluation-of-heterocyclic-compounds-by-vinylic-substitution-of-ketene-dithioacetals
#2
JOURNAL ARTICLE
Larissa R S P Baliza, Túlio R Freitas, Edward K S Gonçalves, Gabriel R Antunes, Ana J F Souza, Julliane Yoneda, Caique Lopes Duarte, Silmara N Andrade, Adriano de Paula Sabino, Fernando P Varotti, Diego P Sangi
N-heterocyclic compounds are important molecular scaffolds in the search for new drugs, since most drugs contain heterocyclic moieties in their molecular structure, and some of these classes of heterocycles are able to provide ligands for two or more biological targets. Ketene dithioacetals are important building blocks in organic synthesis and are widely used in the synthesis of N-heterocyclic compounds. In this work, we used double vinylic substitution reactions on ketene dithioacetals to synthesize a small library of heterocyclic derivatives and evaluated their cytotoxic activity in breast and ovarian cancer cells, identifying two benzoxazoles with good potency and selectivity...
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38991995/synthesis-of-curcumin-derivatives-targeting-androgen-receptor-for-castration-resistant-prostate-cancer-therapy
#3
JOURNAL ARTICLE
Jiangfei Liu, Yaohui Ni, Keyun Zhou, Guanzhao Wu, Liangyong Hu, Tianyu Zhu, Defeng Xu, Hang Hu
In this work, a series of curcumin derivatives (1a-1h, 2a-2g, and 3a-3c) were synthesized for the suppression of castration-resistant prostate cancer cells. All synthesized compounds were characterized by 1 H NMR, 13 C NMR, HRMS, and melting point. The in vitro cytotoxicity study shows that compounds 1a, 1e, 1f, 1h, 2g, 3a, and 3c display similar or enhanced cytotoxicity against 22Rv1 and C4-2 cells as compared to ASC-J9, other synthesized compounds display reduced cytotoxicity against 22Rv1 and C4-2 cells as compared to ASC-J9...
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38982619/correction-to-silencing-pcmt1-enhances-the-sensitivity-of-breast-cancer-cells-to-paclitaxel-through-the-pi3k-akt-stmn1-pathway
#4
(no author information available yet)
No abstract text is available yet for this article.
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38969623/a-hybrid-evaluation-of-the-intestinal-absorption-performance-of-compounds-from-molecular-structure
#5
JOURNAL ARTICLE
Mengke Sheng, Lina Ma, Zhixun Li, Xinhui Peng, Shuai Cen, Minfang Feng, Yuting Tian, Xingxing Dai, Xinyuan Shi
Intestinal absorption of compounds is significant in drug research and development. To evaluate this efficiently, a method combining mathematical modeling and molecular simulation was proposed, from the perspective of molecular structure. Based on the quantitative structure-property relationship study, the model between molecular structure and their apparent permeability coefficients was successfully constructed and verified, predicting intestinal absorption of drugs and interpreting decisive structural factors, such as AlogP98, Hydrogen bond donor and Ellipsoidal volume...
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38965664/advancements-in-inhibitors-of-crucial-enzymes-in-the-cysteine-biosynthetic-pathway-serine-acetyltransferase-and-o-acetylserine-sulfhydrylase
#6
REVIEW
Yinhui Qin, Yuetai Teng, Yan Yang, Zhenkun Mao, Shengyu Zhao, Na Zhang, Xu Li, Weihong Niu
Infectious diseases have been jeopardized problem that threaten public health over a long period of time. The growing prevalence of drug-resistant pathogens and infectious cases have led to a decrease in the number of effective antibiotics, which highlights the urgent need for the development of new antibacterial agents. Serine acetyltransferase (SAT), also known as CysE in certain bacterial species, and O-acetylserine sulfhydrylase (OASS), also known as CysK in select bacteria, are indispensable enzymes within the cysteine biosynthesis pathway of various pathogenic microorganisms...
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38958121/effects-of-novel-lactoferrin-peptides-on-lps-induced-alveolar-bone-destruction-in-a-rat-model
#7
JOURNAL ARTICLE
Sakura Yamada, Chanbora Chea, Hisako Furusho, Kanae Oda, Fumie Shiba, Kotaro Tanimoto, Shin-Ichi Tate, Mutsumi Miyauchi, Takashi Takata
To develop novel bovine lactoferrin (bLF) peptides targeting bLF-tumour necrosis factor (TNF) receptor-associated factor 6 (TRAF6) binding sites, we identified two peptides that could target bLF-TRAF6 binding sites using structural analysis. Moreover, another peptide that could bind to the TRAF6 dimerization area was selected from the bLF sequence. The effects of each peptide on cytokine expression in lipopolysaccharide (LPS)-stimulated osteoblasts (ST2) and on osteoclastogenesis were examined using an LPS-treated co-culture of primary bone marrow cells (BMCs) with ST2 cells and a single culture of osteoclast precursor cells (RAW-D) treated with soluble receptor activator of NF-κB ligand...
July 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38923686/computer-aided-discovery-of-novel-aryl-hydrocarbon-receptor-ligands-to-regulate-cyp1a1-expression-in-inflammatory-macrophages
#8
JOURNAL ARTICLE
Kerui Chen, Li Luo, Gao Tu, Jingyi Yang, Wang Pu, Junyu Zhu, Weiwei Xue, Rui Zhang
The environmental factor aryl hydrocarbon receptor (AhR), a key protein connecting the external environmental signals (e.g., environmental endocrine disruptor TCDD) to internal cellular processes, is involved in the activation of peripheral macrophages and inflammatory response in human body. Thus, there is widespread interest in finding compounds to anti-inflammatory response in macrophages by targeting human AhR. Here, ensemble docking based-virtual screening was first used to screen a library (~200,000 compounds) against human AhR ligand binding domain (LBD) and 25 compounds were identified as potential inhibitors...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38898381/large-language-models-reshaping-molecular-biology-and-drug-development
#9
REVIEW
Satvik Tripathi, Kyla Gabriel, Pushpendra Kumar Tripathi, Edward Kim
The utilization of large language models (LLMs) has become a significant advancement in the domains of medicine and clinical informatics, providing a revolutionary potential for scientific breakthroughs and customized therapies. LLM models are trained on large datasets and exhibit the capacity to comprehend and analyze intricate biological data, encompassing genomic sequences, protein structures, and clinical health records. With the utilization of their comprehension of the language of biology, they possess the ability to reveal concealed patterns and insights that may evade human researchers...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38898371/in-vitro-modulation-the-notch-pathway-by-piperine-a-therapeutic-strategy-for-docetaxel-resistant-and-non-resistant-prostate-cancer
#10
JOURNAL ARTICLE
Rui-Tao Wang, Hao-En Liu, Hui-Yuan Sun
Docetaxel (DTX) resistance poses a significant challenge in the treatment of prostate cancer (PCa), often leading to chemotherapy failure. This study investigates the ability of piperine, a compound derived from black pepper, to enhance the sensitivity of PCa cells to DTX and elucidates its underlying mechanism. We established a DTX-resistant PCa cell line, DU145/DTX, to conduct our experiments. Through a series of assays, including MTT for cell viability, flow cytometry for apoptosis, Transwell for cell migration and invasion, and western blot for protein expression analysis, we assessed the effects of piperine on these cellular functions and on the Notch signaling pathway components...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38888058/the-medicinal-chemistry-of-piperazines-a-review
#11
REVIEW
Md Faizan, Rajnish Kumar, Avijit Mazumder, Salahuddin, Neelima Kukreti, Arvind Kumar, M V N L Chaitanya
The versatile basic structure of piperazine allows for the development and production of newer bioactive molecules that can be used to treat a wide range of diseases. Piperazine derivatives are unique and can easily be modified for the desired pharmacological activity. The two opposing nitrogen atoms in a six-membered piperazine ring offer a large polar surface area, relative structural rigidity, and more acceptors and donors of hydrogen bonds. These properties frequently result in greater water solubility, oral bioavailability, and ADME characteristics, as well as improved target affinity and specificity...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38887156/integrated-bioinformatics-analysis-reveals-the-bidirectional-effects-of-tspan6-for-cisplatin-resistance-in-lung-cancer
#12
JOURNAL ARTICLE
Zhihong Fang, Jinmei Bai
Cisplatin-based chemotherapy is frequently employed as the primary therapeutic approach for advanced lung cancer. Nevertheless, a significant proportion of patients may develop resistance to cisplatin, leading to diminished efficacy of chemotherapy. Through analysis of Gene Expression Omnibus databases, TSPAN6 has been identified as a key factor in conferring resistance to cisplatin, attributed to its activation of the NF-κB signaling pathway. Knockdown of TSPAN6 using siRNA resulted in decreased expression levels of NF-κB in A549 cells...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38877369/development-of-phenyl-urea-based-small-molecules-that-target-penicillin-binding-protein-4
#13
JOURNAL ARTICLE
Vijay S Gondil, Hailey S Butman, Mikaeel Young, Danica J Walsh, Yogesh Narkhede, Michael J Zeiler, Andrew H Crow, Morgan E Carpenter, Aashay Mardikar, Roberta J Melander, Olaf Wiest, Paul M Dunman, Christian Melander
Staphylococcus aureus has the ability to invade cortical bone osteocyte lacuno-canalicular networks (OLCNs) and cause osteomyelitis. It was recently established that the cell wall transpeptidase, penicillin-binding protein 4 (PBP4), is crucial for this function, with pbp4 deletion strains unable to invade OLCNs and cause bone pathogenesis in a murine model of S. aureus osteomyelitis. Moreover, PBP4 has recently been found to modulate S. aureus resistance to β-lactam antibiotics. As such, small molecule inhibitors of S...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38862268/exploring-anticancer-properties-of-the-phytoconstituents-and-comparative-analysis-of-their-chemical-space-parameters-with-usfda-approved-synthetic-anticancer-agents
#14
REVIEW
Somesh Thapliyal, Ritu Vishnoi, Yogesh Murti, Roshan Kumar, Nirja Chavan, Pramod Rawat, Gaurav Joshi, Ashish Ranjan Dwivedi, Kapil Kumar Goel
The present review article thoroughly analyses natural products and their derived phytoconstituents as a rich source of plausible anticancer drugs. The study thoroughly explores the chemical components derived from various natural sources, thus emphasizing their unique structural characteristics and therapeutic potential as an anticancer agent. The review contains the critical chemical constituents' in-depth molecular mechanisms, their source's chemical structures and the categories. The review also comprises an exhaustive and comprehensive analysis of different chemical spacing parameters of the anticancer agents derived from natural products...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38862260/click-chemistry-beyond-metal-catalyzed-cycloaddition-as-a-remarkable-tool-for-green-chemical-synthesis-of-antifungal-medications
#15
REVIEW
Azar Tahghighi, Parisa Azerang
Click chemistry is widely used for the efficient synthesis of 1,4-disubstituted-1,2,3-triazole, a well-known scaffold with widespread biological activity in the pharmaceutical sciences. In recent years, this magic ring has attracted the attention of scientists for its potential in designing and synthesizing new antifungal agents. Despite scientific and medical advances, fungal infections still account for more than 1.5 million deaths globally per year, especially in people with compromised immune function. This increasing trend is definitely related to a raise in the incidence of fungal infections and prevalence of antifungal drug resistance...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38862254/brusatol-induces-ferroptosis-to-inhibit-hepatocellular-carcinoma-progression-by-targeting-atf3
#16
JOURNAL ARTICLE
Yuanyuan Wan, Jingsong Cheng, Debiao Gan, Jiaming He, An Chen, Jing Ma, Yunying Li, Xiao Wang, Jianhua Ran, Dilong Chen, Jing Li
Ferroptosis is a novel form of programmed cell death that is triggered by iron-dependent lipid peroxidation. Brusatol (BRU), a natural nuclear factor erythroid 2-related factor 2 inhibitor, exhibits potent anticancer effects in various types of cancer. However, the exact mechanism of BRU in the treatment of hepatocellular carcinoma (HCC) remains unknown. The anticancer effects of BRU in HCC were detected using cell counting kit-8 and colony formation assays and a xenograft model. RNA sequencing (RNA-seq) and bioinformatics analyses of HCC cells were utilized to elucidate the mechanism underlying the effects of BRU in HCC...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38858165/study-on-the-mechanism-of-quercetin-in-sini-decoction-plus-ginseng-soup-to-inhibit-liver-cancer-and-hbv-virus-replication-through-cdk1
#17
JOURNAL ARTICLE
Liyuan Hao, Shenghao Li, Guo Chen, Aiyu Nie, Liang Zeng, Zhonghui Xiao, Xiaoyu Hu
BACKGROUND: To explore the anti-tumor and anti-virus key active ingredients of Sini Decoction Plus Ginseng Soup (SNRS) and their mechanisms. METHODS: The main ingredients of SNRS were analyzed by network pharmacology, and quercetin was identified as the key active ingredient. Then, we obtained the targets of quercetin by using Drugbank, PharmMapper, and SwissTargetPrediction databases. Then, the targets of HBV-related hepatocellular carcinoma (HBV-related HCC) were obtained by using Genecards database...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38858134/synthesis-and-anti-sars-cov-2-activity-of-amino-acid-modified-cephalotaxine-derivatives
#18
JOURNAL ARTICLE
Min Si, Meidi An, Zhaomin Xia, Xiaoxue Mo, Jiayu Lu, Huaizhen He, Cheng Wang
The severe acute respiratory syndrome coronavirus (SARS-CoV-2) pandemic has triggered a significant impact on global public health security, it is urgent to develop effective antiviral drugs. Previous studies have found that binding to ACE2 is a key step in the invasion of SARS-CoV-2 into host cells, so virus invasion can be inhibited by blocking ACE2, but there are few reports on this kind of specific inhibitor. Our previous study found that Harringtonine (HT) can inhibit the entry of SARS-CoV-2 spike pseudovirus into ACE2h cells, but its relatively high cytotoxicity limits its further development...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38853025/silencing-pcmt1-enhances-the-sensitivity-of-breast-cancer-cells-to-paclitaxel-through-the-pi3k-akt-stmn1-pathway
#19
JOURNAL ARTICLE
Ke Zhang, Jin-You Li, Kai Li
This study aimed to investigate whether silencing Protein L-isoaspartate (D-aspartate) O-methyltransferase (PCMT1) expression can enhance the sensitivity of breast cancer cells to paclitaxel and its possible mechanism. Tumor tissues and adjacent histologically normal tissues were collected from patients with breast cancer admitted to our hospital. Human normal breast epithelial cells MCF10A, human breast cancer cells MCF-7, and paclitaxel-resistant breast cancer cells MCF-7/PR were purchased. MCF-7/PR cells were further grouped into negative control (NC) group, si-PCMT1 group (transfected with si-PCMT1), 740Y-P group (treated with 740Y-P, an activator of phosphatidylinositol 3-kinase (PI3K)/ v-Akt Murine Thymoma Viral Oncogene (AKT) signaling pathway), and si-PCMT1 + 740Y-P group (transfected with si-PCMT1 and then treated with 740Y-P)...
June 2024: Chemical Biology & Drug Design
https://read.qxmd.com/read/38845574/exploring-the-cytotoxic-potential-of-biflavones-of-araucaria%C3%A2-cunninghamii-precise-identification-combined-by-lc-hrms-metabolomics-and-database-mining-targeted-isolation-network-pharmacology-in%C3%A2-vitro-cytotoxicity-and-docking-studies
#20
JOURNAL ARTICLE
Bharat Sahu, Sanheeta Chakrabarty, Vaishali Saini, Meenakshi Kandpal, Bharat Goel, Sanju Kumari, Ijaz Ahmed, Hem Chandra Jha, Shreyans K Jain
The leaves of Araucaria cunninghamii are known to be nonedible and toxic. Previous studies have identified biflavones in various Araucaria species. This study aimed to investigate the in vitro cytotoxicity of the isolated compounds from Araucaria cunninghamii after metabolomics and network pharmacological analysis. Methanol extract of Araucaria cunninghamii leaves was subjected to bioassay-guided fractionation. The active fraction was analyzed using LC-HRMS, through strategic database mining, by comparing the data to the Dictionary of Natural Products to identify 12 biflavones, along with abietic acid, beta-sitosterol, and phthalate...
June 2024: Chemical Biology & Drug Design
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