Yuze Li, Li Li, Shuang Wang, Xiaowen Tang
Structure-based virtual screening plays a critical role in drug discovery. However, numerous docking programs, such as AutoDock Vina and Glide, are time-consuming due to the necessity of generating numerous molecular conformations and executing steps like scoring, ranking, and refinement for the ligand-receptor complexes. Consequently, achieving rapid and reliable virtual screening remains a noteworthy challenge. Recently, a team of researchers from Massachusetts Institute of Technology, led by Stärk et al...
September 26, 2023: Drug Discoveries & Therapeutics
Haihong Cheng, Yuxin Sun, Xiaopeng Yu, Di Zhou, Jun Ding, Shouhua Wang, Fei Ma
Lipid metabolism plays an important role in the growth and development of tumors. However, the role of lipid metabolism in gallbladder cancer (GBC) has not been clearly clarified. Here, we demonstrated that fatty acid synthase (FASN), a key enzyme in de novo fatty acid biosynthesis, had upregulated expression in GBC samples both at protein and mRNA levels. Analysis of clinical data indicated the association between elevated FASN expression and poorer histology grades. Furthermore, FASN activity impairment through FASN knockdown or treatment with orlistat resulted in the inhibition of cell proliferation and migration, as well as increased sensitivity to gemcitabine...
September 22, 2023: Drug Discoveries & Therapeutics
Ting Huang, Yue Ma, Shaxi Li, Jianchao Ran, Yifan Xu, Tetsuya Asakawa, Hongzhou Lu
This work describes a novel artificial intelligence-based training and monitoring system (AITMS) that was used to control and prevent nosocomial infections (NIs) by improving the skills of donning/removing personal protective equipment (PPE). The AITMS has two working modes, namely an AI-based protective equipment surveillance mode and an AI-based training mode, that were used for routine surveillance and training, respectively. Data revealed that the accuracy rate of donning/removing PPE improved as a result of the AITMS...
September 7, 2023: Drug Discoveries & Therapeutics
Mathurada Sasarom, Phenphichar Wanachantararak, Pisaisit Chaijareenont, Siriporn Okonogi
Synthesis of nanoparticles using natural organic substances has attracted more attention due to avoiding inorganic toxicity. This work aimed to synthesize copper oxide nanoparticles (CuONPs) using Caesalpinia sappan heartwood extract as a reducing agent. The effects of pH of synthesis reaction were investigated. The obtained CuONPs were characterized using UV-visible spectroscopy, Fourier transform infrared spectroscopy, scanning electron microscopy, and energy dispersive X-ray spectroscopy. Their particle size, size distribution, and zeta potential were determined using photon correlation spectrophotometry...
August 24, 2023: Drug Discoveries & Therapeutics
Xinyao Pan, Qi Qing, Jing Zhou, Hongmei Sun, Lisha Li, Wenli Cao, Feijun Ye, Jun Zhu, Yan Sun, Ling Wang
Although pregnancy success rates are raised with assisted reproductive technology, it still cannot meet clinical demands. Kunling Pill (KLP), a traditional Chinese medicine, is widely used in various gynecological disorders, particularly in improving fertility and pregnancy rates. However, the underlying mechanism of how KLP affects pregnancy outcomes remains unclear. This study aimed to explore the effects and mechanisms of KLP on endometrial receptivity. Firstly, a retrospective trial was conducted to validate the efficacy of KLP on repeated implantation failure (RIF) patients...
August 20, 2023: Drug Discoveries & Therapeutics
Lin Zhou, Qing Zhang, Jiaxin Cheng, Xiandie Shen, Jing Li, Mingya Chen, Chang Zhou, Jianlin Zhou
Ferroptosis is a form of regulated cell death (RCD) triggered by iron-dependent lipid peroxidation and is closely associated with the occurrence and progression of hepatocellular carcinoma (HCC). The lncRNA SNHG1 (small nucleolar RNA host gene 1) has been shown to play an oncogenic role in HCC, but its function in RCD other than autophagy and apoptosis is still unknown. Here, we investigated the correlation between SNHG1 and 156 typical markers of five RCD types based on RNA sequencing data from The Cancer Genome Atlas database and showed the negative regulators of ferroptosis FANCD2 (Fanconi anemia complementation group D2) and G6PD (glucose-6-phosphate dehydrogenase) to be the most highly and fifth most highly correlating factors with SNHG1, respectively...
August 19, 2023: Drug Discoveries & Therapeutics
Eri Hikita, Yoshito Gando, Hideo Chubachi, Mikio Shirota, Akifumi Kushiyama, Takeo Yasu
Sotorasib, an oral small-molecule inhibitor, reportedly exerts promising activity against Kirsten rat sarcoma viral oncogene homolog (KRAS)-mutant tumors. However, the currently administered dose may fail to represent the optimal dose based on the therapeutic efficacy. Herein, we developed a simple and sensitive method using high-performance liquid chromatography with ultraviolet (HPLC-UV) to measure the sotorasib concentration in human plasma. The sotorasib calibration curve exhibited linearity across the concentration range of 0...
August 19, 2023: Drug Discoveries & Therapeutics
Zhimin Guo, Ming Zhao, Haihua Shu
The supraclavicular block (SCB) and the infraclavicular block (ICB) are introduced to meet upper extremity surgery, where the transducer or the insertion point is placed superiorly and inferiorly at the approximate midpoint of the clavicle, respectively. These two approaches are highly appealing since they clearly exhibited each cord and its associated anatomy. In addition, it directed the needle accurately with real-time imaging by ultrasound guidance. Therefore, it brought higher success rates and fewer complications...
August 17, 2023: Drug Discoveries & Therapeutics
Yuxin Sun, Xiaoxuan Li, Haihong Cheng, Shouhua Wang, Di Zhou, Jun Ding, Fei Ma
Gallbladder cancer (GBC) is a highly aggressive malignancy, which poses significant challenges for timely diagnosis, resulting in a dismal prognosis. Chemotherapy serves as a primary treatment option in cases where surgery is not feasible. However, the emergence of chemoresistance poses a significant challenge to the effectiveness of chemotherapy, ultimately resulting in a poor prognosis. Despite extensive research on mechanisms of chemotherapeutic resistance in oncology, the underlying mechanisms of chemoresistance in GBC remain poorly understood...
August 17, 2023: Drug Discoveries & Therapeutics
Qing Qi, Yingping Xu, Hongmei Sun, Jing Zhou, Lisha Li, Xinyao Pan, Jing Wang, Wenli Cao, Yan Sun, Ling Wang
Apolipoprotein E (ApoE), a ligand for low-density lipoprotein receptors, is strongly induced during osteogenesis and has a physiologic role in regulating osteoblast function, but the mechanisms of its action are still unclear. The study aims to elucidate the influence and molecular mechanisms of ApoE on bone formation. An ovariectomy-induced osteoporotic model were conducted in ApoE knockout (ApoE-/- ) mice to study the effect of ApoE on the bone system. Bone quality were assessed through bone mineral density and histomorphometric analysis...
August 17, 2023: Drug Discoveries & Therapeutics
Feijun Ye, Yan Du, Wenli Cao, Ruhe Jiang, Qing Qi, Hongmei Sun, Jing Zhou, Ling Wang
This study aimed to investigate the effect of anti-Mullerian hormone (AMH) on the pregnancy outcome of infertility assisted by IVF/Micro-Insemination/Embryo Transfer Infertility Assistance (IVF/ICSI-ET). A total of 324 patients under the age of 35 who received IVF/ICSI-ET assistance in our center were included in this analysis. AMH levels of these patients were measured by chemiluminescence method and divided into clinical pregnancy group (175 cases) and non-pregnancy group (149 cases) according to the final pregnancy outcome...
August 17, 2023: Drug Discoveries & Therapeutics
Xin Zhou, Qianyi Li, Quehua Luo, Le Wang, Jiaxin Chen, Ying Xiong, Guiyun Wu, Lu Chang, Pingping Liu, Haihua Shu
A large amount of clinical evidence has revealed that ketamine can relieve fentanyl-induced hyperalgesia. However, the underlying mechanism is still unclear. In the current study, a single dose of ketamine (5 mg/kg or 10 mg/kg), TAK-242 (3 mg/kg), or saline was intraperitoneally injected into rats 15 min before four subcutaneous injections of fentanyl. Results revealed that pre-administration of ketamine alleviated fentanyl-induced hyperalgesia according to hind paw-pressure and paw-withdrawal tests. High-dose ketamine can reverse the expression of toll-like receptor-dimer (d-TLR4), phospho- nuclear factor kappa-B (p-NF-κB, p-p65), cyclooxygenase-2 (COX-2), interleukin-1β (IL-1β), and tumor necrosis factor-α (TNF-α) 1 d after fentanyl injection in the spinal cord...
August 9, 2023: Drug Discoveries & Therapeutics
Jing Li, Fangzhou Dou, Shasha Hu, Jianjun Gao
Inflammatory bowel disease (IBD) is a non-specific chronic intestinal inflammatory disorder. Pharmacotherapy serves as the main treatment strategy for IBD; however, the current medications have certain limitations, such as inefficacy and a tendency to induce tolerance, thereby requiring the development of innovative drugs to fulfill therapeutic requirements. A model of acute colitis induced with a solution of approx. 3% dextran sulfate sodium (DSS) has been widely used in preclinical drug development. Nevertheless, this model has some drawbacks, including rapid disease progression leading to mortality in some mice and disparities between the inflammatory characteristics of mice and the pathological features of human IBD...
July 12, 2023: Drug Discoveries & Therapeutics
Jun Zhu, Jiaxi Jin, Qing Qi, Lisha Li, Jing Zhou, Liwen Cao, Ling Wang
The steady-state gut microbiome not only promotes the metabolism and absorption of nutrients that are difficult to digest by the host itself, but also participates in systemic metabolism. Once the dynamic balance is disturbed, the gut microbiome may lead to a variety of diseases. Recurrent pregnancy loss (RPL) affects 1-2% of women of reproductive age, and its prevalence has increased in recent years. According to the literature review, the gut microbiome is a new potential driver of the pathophysiology of recurrent abortion, and the gut microbiome has emerged as a new candidate for clinical prevention and treatment of RPL...
June 25, 2023: Drug Discoveries & Therapeutics
Hiroyuki Tanaka, Mitsutoshi Satoh, Masaki Takigawa, Toshihisa Onoda, Toshihiro Ishii
The development of new anti-HIV drugs and advances in antiretroviral therapy (ART) regimens have enabled longer and more effective treatments in people living with HIV (PLWH). However, the aging of PLWHs is another issue that needs to be addressed. In addition to ART, many PLWHs frequently receive medications for various comorbidities. However, real-world data on the occurrence of adverse events in PLWHs and their causative drugs are rare. Therefore, this study aimed to clarify the characteristics of adverse event reports among PLWHs in Japan...
June 16, 2023: Drug Discoveries & Therapeutics
Yuki Ohya, Shintaro Hayashida, Akira Yoneda, Akira Tsuji, Taihei Inoue, Suguru Chiyonaga, Kunitaka Kuramoto, Kotaro Oda, Masayoshi Iizaka, Osamu Nakahara, Yukihiro Inomata
Diospyrobezoar is a relatively uncommon cause of small bowel obstruction. Here we report successful treatment in a patient with small bowel obstruction due to diospyrobezoar by laparoscopic-assisted surgery. A 93-year-old woman who had undergone distal gastrectomy and laparoscopic cholecystectomy presented with nausea and anorexia. An intestinal obstruction and an intestinal intraluminal mass were discovered on abdominal enhanced computed tomography. Following a transnasal ileus tube placement, the patient underwent laparoscopic surgery to remove the diospyrobezoar from the small intestine...
June 16, 2023: Drug Discoveries & Therapeutics
Meirong Wang, Juan Qi, Yujuan Liu
The coronavirus disease 2019 (COVID-19) vaccines have been shown to be effective in protecting people from severe disease progression, hospitalisation and death. However, a wide range of side effects have been reported worldwide. New onset or flare-up of autoimmune hepatitis (AIH) is an extremely rare adverse event following COVID-19 vaccination, with the majority of cases presenting with mild symptoms. Unfortunately, there have been cases of fatal complications. In this mini-review, we have summarised the clinical characteristics of a total of 35 currently reported cases of AIH after COVID-19 vaccination and suggest that patients with autoimmune diseases may be at higher risk of developing AIH after vaccination...
June 16, 2023: Drug Discoveries & Therapeutics
Chan Hum Park, Jeong Sook Noh, Jin Pyeong Jeon, Takako Yokozawa
Traditional medicines are recently being focused on to treat diabetes and its complications because of their lack of toxic and/or side effects. This report describes the effects of 7-O-galloyl-D-sedoheptulose (GS), a polyphenolic compound isolated from Corni Fructus, on type 2 diabetic db/db mice with hepatic and pancreatic damage. We examined several biochemical factors and oxidative stress- and inflammation-related markers. In the serum, levels of glucose, leptin, insulin, C-peptide, resistin, tumor necrosis factor-α, and interleukin-6 were down-regulated, while adiponectin was augmented by GS treatment...
May 27, 2023: Drug Discoveries & Therapeutics
Daisuke Miyazawa, Kinari Suzuki, Hikari Sato, Natsumi Katsurayama, Tomoko Tahira, Hideki Mizutani, Naoki Ohara
Docosahexaenoic acid (DHA; 22:6n-3), an n-3 polyunsaturated fatty acid, has various important roles in brain functions. Nitric oxide (NO) produced by neuronal NO synthase (nNOS) and Ca2+ /calmodulindependent protein kinase II (CaMKII) is also involved in brain functions. We investigated the influence of DHA on nNOS and CaMKII protein expression in differentiated NG108-15 cells. NG108-15 cells were seeded in 12-well plates, and after 24 h, the medium was replaced with Dulbecco's modified Eagle's medium containing 1% fetal bovine serum, 0...
May 27, 2023: Drug Discoveries & Therapeutics
Akihiro Matsumoto, Masahiro Murakami
The use of harmful solvents during the preparation of pharmaceutical formulations is restricted to preserve environment and ensure safety of industrial operations. However, harmful solvents must be used to produce certain formulations. For instance, methylene chloride has been used in the fabrication of polylactic acid (PLA) and poly(lactic-co-glycolic) acid (PLGA) microspheres. This review highlights the latest advances in the strategy of PLA or PLGA microsphere production from non-halogenated solvents and describes advantages and limitations of these methods...
May 27, 2023: Drug Discoveries & Therapeutics
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