Triazole based isatin derivatives as potential inhibitor of key cancer promoting kinases- insight from electronic structure, docking and molecular dynamics simulations [0.03%]
基于三唑的异波灵衍生物作为关键癌症促进激酶抑制剂的潜在候选物：来自电子结构、对接和分子动力学模拟的见解
Suvankar Ghosh,T Atchuta Ramarao,Pralok K Samanta et al.
Suvankar Ghosh et al.
Computer Aided Drug Design approaches have been applied to predict potential inhibitors for two different kinases, namely, cyclin-dependent kinase 2 (CDK2) and Epidermal Growth Factor Receptor (EGFR) which are known to play crucial role in ...
Mechanism of reactivation of the peroxidase catalytic activity of human cyclooxygenases by reducing cosubstrate quercetin [0.03%]
儿茶素作为还原共基质活化人类环氧化酶过氧化物酶催化的机制
Chengxi Yang,Peng Li,Pan Wang et al.
Chengxi Yang et al.
Our earlier studies show that the peroxidase activity of cyclooxygenase 1 and 2 (COX-1 and COX-2) can be reactivated in vitro and in vivo by the presence of certain naturally-occurring flavonoids such as quercetin and myricetin, which serve...
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors [0.03%]
基于机器学习、虚拟筛选和分子对接的三维结构相结合发现选择性的人类ALDH1A1抑制剂的方法研究
Gera Narendra,Baddipadige Raju,Himanshu Verma et al.
Gera Narendra et al.
Aldehyde dehydrogenases (ALDHs) are the enzymes of oxidoreductase family that are responsible for the aldehyde metabolism. The unbalanced expression of these enzymes may be associated with a variety of disease conditions including cancers. ...
Alemtuzumab scFv fragments and CD52 interaction study through molecular dynamics simulation and binding free energy [0.03%]
基于分子动力学模拟和结合自由能计算的Alemtuzumab可变区单链片段与CD52相互作用研究
Natália Fernandes Frota,Alison de Sousa Rebouças,Carlos Alessandro Fuzo et al.
Natália Fernandes Frota et al.
Specific antibody-antigen recognition is crucial for the immune response. Knowledge of molecular interaction details in the recognition process is fundamental for the rational design of antibodies with improved properties. We used state-of-...
Luminescent excited-state intramolecular proton-transfer dyes based on 4-functionalized 6,6'-dimethyl-3,3'-dihydroxy-2,2'-bipyridine (BP(OH)2-Rs); DFT simulation study [0.03%]
基于4-功能化6,6'-二甲基-3,3'-二羟基-2,2'-联吡啶(BP(OH)₂-Rs)的荧光分子内质子转移染料的密度泛函理论模拟研究
Mohsen Oftadeh,Zahra Barfarakh,Fatemeh Ravari
Mohsen Oftadeh
The 4-functionalized 6,6'-dimethyl-3,3'-dihydroxy-2,2'-bipyridine dyes (BP(OH)2-Rs) have exhibited dienol and diketo emissions. The optimum geometrical structures for ground, singlet and triplet excited states are computed by DFT/B3LYP/6-31...
Applying frequency chaos game representation with perceptual image hashing to gene sequence phylogenetic analyses [0.03%]
基于感知图像哈希的频率混沌游戏在基因序列谱系分析中的应用
Haiming Ni,Hongbo Mu,Dawei Qi
Haiming Ni
As a very important research direction in the field of bioinformatics, sequence alignment plays a vital role in the research and development of biology. Converting genome sequence to graph by using frequency chaos game representation (FCGR)...
Computational analysis of non-competitive antagonist arylguanidine-α7 nAChR complexes [0.03%]
非竞争性拮抗剂芳基胍啶-α7烟碱乙酰胆碱受体复合物的计算分析
Osama I Alwassil,Galya R Abdrakhmanova,Małgorzata Dukat
Osama I Alwassil
meta-Chlorophenylguanidine (1) is a non-competitive α7 nicotinic acetylcholine receptor (nAChR) antagonist. Here we examined the hydrogen bond donor role of the anilinic N1-H on the inhibitory effect of 1 by preparing its N1-CH3 counterpar...
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer treatment [0.03%]
基于配体的药效团建模、分子对接和分子动力学模拟结合发现新型组蛋白去乙酰化酶5和9异构体选择性抑制剂用于癌症治疗
Ammar D Elmezayen,Anas Al-Obaidi,Kemal Yelekçi
Ammar D Elmezayen
Class IIa histone deacetylases (HDACs) 5 and 9 play crucial roles in several human disorders such as cancer, making them important targets for drug design. Continuous research is pursed to overcome the cytotoxicity side effect that comes wi...
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response [0.03%]
优异非线性光学响应的碱金属掺杂Zn₁₂O₁₂纳米笼型无机电子体
Saima Khan,Mazhar Amjad Gilani,Sajida Munsif et al.
Saima Khan et al.
Finding new materials with exceptionally large nonlinear optical response is an interesting and challenging avenue for scientific research. Here, we report the alkali metal doped Zn12O12 nanocages as inorganic electrides with excellent nonl...
Cantilever-centric mechanism of cooperative non-active site mutations in HIV protease: Implications for flap dynamics [0.03%]
HIV蛋白酶中协同非活性位点突变的悬臂机制及其对襟翼动态性的启示
Dean Sherry,Roland Worth,Zaahida Sheik Ismail et al.
Dean Sherry et al.
The HIV-1 protease is an important drug target in antiretroviral therapy due to the crucial role it plays in viral maturation. A greater understanding of the dynamics of the protease as a result of drug-induced mutations has been successful...