Identification of approved drugs with ALDH1A1 inhibitory potential aimed at enhancing chemotherapy sensitivity in cancer cells: an in-silico drug repurposing approach [0.03%]
鉴定具有ALDH1A1抑制潜能的已批准药物以期提高癌细胞化疗敏感性：一种计算机辅助的药物新用途发现方法
Sanjay Kumar Paul,Abdelmadjid Guendouzi,Agniswar Banerjee et al.
Sanjay Kumar Paul et al.
The aldehyde dehydrogenase 1A1 (ALDH1A1) also known as retinal dehydrogenase, is an enzyme normally involved in the cellular metabolism, development and detoxification processes in healthy cells. However, it's also considered a cancer stem ...
Inhibitory potential of furanocoumarins against cyclin dependent kinase 4 using integrated docking, molecular dynamics and ONIOM methods [0.03%]
呋喃香豆素对周期蛋白依赖性激酶4的抑制潜力采用整合对接，分子动力学和ONIOM方法分析
Srutishree Sarma,Dikshita Dowerah,Moumita Basumatary et al.
Srutishree Sarma et al.
Cyclin Dependent Kinase 4 (CDK4) is vital in the process of cell-cycle and serves as a G1 phase checkpoint in cell division. Selective antagonists of CDK4 which are in use as clinical chemotherapeutics cause various side-effects in patients...
Bitter taste receptors establish a stable binding affinity with the SARS-CoV-2-spike 1 protein akin to ACE2 [0.03%]
苦味受体与SARS-CoV-2 Spike 1蛋白的结合亲和力稳定类似于ACE2
Senthil Arun Kumar,C Selvaa Kumar,Norine Dsouza
Senthil Arun Kumar
COVID-19 is caused by the highly contagious SARS-CoV-2 virus, which originated in Wuhan, China, resulting in the highest worldwide mortality rate. Gustatory dysfunction is common among individuals infected with the Wild-type Wuhan strain. H...
Diphenolic boldine, an aporphine alkaloid: inhibitory effect evaluation on α-glucosidase by molecular dynamics integrating enzyme kinetics [0.03%]
二酚性boldine，一种阿朴啡生物碱：通过结合酶动力学的分子动力学评估其对α-葡萄糖苷酶的抑制效果
Yuexiu Si,Jiabo Zhu,Xia Xu et al.
Yuexiu Si et al.
Screening α-glucosidase inhibitors with novel structures is an important field in the development of anti-diabetic drugs due to their application in postprandial hyperglycemia control. Boldine is one of the potent natural antioxidants with...
An in silico analysis of the interaction of marine sponge-derived bioactive compounds with type 2 diabetes mellitus targets DPP-4 and PTP1B [0.03%]
来自海洋海绵的生物活性化合物与2型糖尿病靶点DPP-4和PTP1B相互作用的计算机模拟分析
Jillian Dominique P Roxas,Maria Angela D San Juan,Al Rey C Villagracia et al.
Jillian Dominique P Roxas et al.
Type 2 diabetes is a medical condition involving elevated blood glucose levels resulting from impaired or improper insulin utilization. As the number of type 2 diabetes cases increases each year, there is an urgent need to develop novel dru...
Pharmaceutical manifestation of Knoevenagel condensed metal (II) complexes through virtual, in vitro and in vivo assessments [0.03%]
通过虚拟、体外和体内评估呈现Knoevenagel缩合金属(II)配合物的药物特性
Samuel Michael,Porkodi Jeyaraman,Bhuvaneswari Marimuthu et al.
Samuel Michael et al.
Sulphur containing compounds possess a great deal of interest due to wide range of beneficial activities towards biotic species. This work also deals with the study of biological examination of newly synthesized sulphur containing Cu(II) an...
Phytochemical composition, anti-microbial, anti-oxidant and anti-diabetic effects of Solanum elaeagnifolium Cav. leaves: in vitro and in silico assessments [0.03%]
Solanum elaeagnifolium Cav.叶子的植化成分，抗微生物，抗氧化和抗糖尿病效应：体外和计算机模拟评估
Francis Xavier T,Sabitha R,Freeda Rose A K et al.
Francis Xavier T et al.
The aim of this study was to screen the chemical components of Solanum elaeagnifolium leaves and assess their therapeutic attributes with regard to their antioxidant, antibacterial, and antidiabetic activities. The antidiabetic effects were...
Comprehending conformational changes in EmrE, multidrug transporter at different pH: insights from molecular dynamics simulations [0.03%]
分子动力学模拟对EmrE (多药转运蛋白)在不同pH值下构象变化的理解
Manpreet Kaur,Preeti Arya,Stanzin Chosyang et al.
Manpreet Kaur et al.
EmrE is a small multidrug resistance (SMR) pump of antiparallel topology that confers resistance to a broad range of polyaromatic cations in Escherichia coli. Atomic-level understanding of conformational changes for the selectivity of subst...
Synergy between human DNA ligase I and topoisomerase 1 unveils new therapeutic strategy for the management of colorectal cancer [0.03%]
人类DNA连接酶I和拓扑异构酶1之间的协同作用揭示了管理结直肠癌的新治疗策略
Pooja Maurya,Rohit Singh Rawat,Sampa Gupta et al.
Pooja Maurya et al.
DNA topoisomerase 1 (Topo 1) is a pivotal player in various DNA processes, including replication, repair, and transcription. It serves as a target for anticancer drugs like camptothecin and its derivatives (Topotecan and SN-38/Irinotecan). ...
Comprehensive amino acid composition analysis of seed storage proteins of cereals and legumes: identification and understanding of intrinsically disordered and allergenic peptides [0.03%]
谷物和豆类种子贮藏蛋白的全面氨基酸组成分析：识别和理解固有无序和致敏肽
Pratibha Sharma,Lakshay Malhotra,Rajinder K Dhamija
Pratibha Sharma
The seed storage proteins of cereal and legumes are the primary source of amino acids which are required for sustaining the nitrogen and carbon demands during germination and growth. Humans derive most of their dietary proteins from storage...