Investigation of radezolid interaction with non-canonical chloramphenicol binding site by molecular dynamics simulations [0.03%]
达泽替南与克拉维霉素非典型结合位点相互作用的分子动力学模拟研究
G I Makarov,R V Reshetnikova
G I Makarov
Radezolid is a promising antibiotic of oxazolidinone family, which is able to overcome effect of some linezolid resistance mechanisms of bacterial ribosomes. The structure of the radezolid complex with ribosomes was never published but, by ...
Scaffold-based analysis of nonpeptide oncogenic FTase inhibitors using multiple similarity matching, binding affinity scoring and enzyme inhibition assay [0.03%]
基于支架的非肽类癌基因FTase抑制剂分析方法研究-多种相似性匹配、结合亲和力评分及酶抑制实验法
Qifei Wang,Fei Chen,Peng Liu et al.
Qifei Wang et al.
Oncogenic protein farnesyltransferase (FTase) is a key enzyme responsible for the lipid modification of a large and important number of proteins including Ras, which has been recognized as a druggable target of diverse cancers. Here, we rep...
Virtual screening-based identification of novel fatty acid synthase inhibitor and evaluation of its antiproliferative activity in breast cancer cells [0.03%]
基于虚拟筛选的新型脂肪酸合成酶抑制剂的鉴定及其在乳腺癌细胞中抗增殖活性的评估
A Amrutha Nisthul,P R Archana,Ruby John Anto et al.
A Amrutha Nisthul et al.
Cancer cells activate de novo lipogenesis by overexpressing the lipogenic enzymes ACLY, ACC and FASN to support rapid cell division. FASN, previously known as oncogenic antigen-519 (OA-519) catalyzes seven sequential reactions to synthesize...
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling [0.03%]
五环三萜作为潜在抗麻风杆菌营养素的生物活性研究：通过比较生物分子建模获得的新见解
Gideon F Tolufashe,Monsurat M Lawal,Krishna K Govender et al.
Gideon F Tolufashe et al.
A group of bioactive compounds known as triterpenoids, which are often found in plant materials, have been tested to possess nutritional and pharmaceutical activity. These plant components are referred to as nutraceuticals, and are used as ...
Enhancing the stability of Geobacillus zalihae T1 lipase in organic solvents and insights into the structural stability of its variants [0.03%]
提高Geobacillus zalihae T1脂肪酶在有机溶剂中的稳定性及其突变体结构稳定性的见解
Jonathan Maiangwa,Siti Hajar Hamdan,Mohd Shukuri Mohamad Ali et al.
Jonathan Maiangwa et al.
Critical to the applications of proteins in non-aqueous enzymatic processes is their structural dynamics in relation to solvent polarity. A pool of mutants derived from Geobacillus zalihae T1 lipase was screened in organic solvents (methano...
Relating molecular descriptors to frontier orbital energy levels, singlet and triplet excited states of fused tricyclics using machine learning [0.03%]
基于机器学习连接分子描述符与融合三环类化合物前线轨道能量水平、单重态和三重态激发态
Kai Lin Woon,Zhao Xian Chong,Azhar Ariffin et al.
Kai Lin Woon et al.
Fused tricyclic organic compounds are an important class of organic electronic materials. In designing molecules for organic electronics, knowing what chemical structure that be used to tune the molecular property is one of the keys that ca...
Nor Azlina Ahmad,Razauden Mohamed Zulkifli,Huszalina Hussin et al.
Nor Azlina Ahmad et al.
Aptamers are short oligonucleotides that possess high specificity and affinity against their target. Generated via Systematic Evolution of Ligands by Exponential Enrichment, (SELEX) in vitro, they were screened and enriched. This review cov...
Understanding the effect of the MFI framework on the mechanism and kinetics of direct CH3COOH formation from the Co-activation of CO2 and CH4 [0.03%]
MFI分子筛酸性位对CO2和CH4活化直接制醋酸的作用及机理研究
Nasir Shahzad,Basharat Khan
Nasir Shahzad
Nowadays, theoretical calculations are playing a pivotal role in understanding the underlying reaction mechanism and at the same time used for exploration of the zeolite-based catalysts. For such systems, an inconsistency is seen in formula...
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon - A first-principles analysis [0.03%]
基于第一性原理的甘氨酸、乙酸和甲胺在β-碲烯纳米带表面吸附研究
V Nagarajan,R Chandiramouli
V Nagarajan
We investigated the structural stability of β-tellurene nanoribbon (β-TeNR) and explored the adsorption behaviour of glycine, acetate, and methylamine malodorous molecules on β-TeNR based on ab-initio calculations. Besides, β-TeNR exhib...
Screening of small molecule libraries using combined text mining, ligand- and target-driven based approaches for identification of novel granzyme H inhibitors [0.03%]
基于文本挖掘和配体及靶点的新型颗粒酶H抑制剂筛选小分子化合物库
Saima Ikram,Fawad Ahmad,Jamshaid Ahmad et al.
Saima Ikram et al.
Granzymes are serine proteases synthesized by CTL and NK cells. Five granzyme genes (GzmA, -B, -H, -K, -M) are present in humans, which are located at three different chromosomal loci. Being serine proteases, the binding pocket constitutes ...