The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development [0.03%]
基于QSAR模型的蒙特卡洛优化方法与分子对接相结合在药物设计和研发中的应用研究
Maja Zivkovic,Marko Zlatanovic,Nevena Zlatanovic et al.
Maja Zivkovic et al.
In recent years, one of the promising approaches in the QSAR modeling Monte Carlo optimization approach as conformation independent method, has emerged. Monte Carlo optimization has proven to be a valuable tool in chemoinformatics, and this...
Eugenia Dumitra Teodor,Veronica Moroeanu,Gabriel Lucian Radu
Eugenia Dumitra Teodor
Since early times, various plants have been used as remedies for treating different kinds of diseases and lesions with satisfying results. The phenolic compounds are secondary metabolites from medicinal plants which include a wide category ...
Anticancer Agents Based on Vulnerable Components in a Signalling Pathway [0.03%]
针对信号转导通路薄弱环节的抗肿瘤药物研究进展
Ankur Vaidya,Shweta Jain,Sanjeev Sahu et al.
Ankur Vaidya et al.
Traditional cancer treatment includes surgery, chemotherapy, radiotherapy and immunotherapy that are clinically beneficial, but are associated with drawbacks such as drug resistance and side effects. In quest for better treatment, many new ...
Medicinal Potential of Heterocyclic Compounds from Diverse Natural Sources for the Management of Cancer [0.03%]
来自不同天然来源的杂环化合物的抗癌药物潜力
Manjinder Singh,Pratibha Sharma,Pankaj Kumar Singh et al.
Manjinder Singh et al.
Natural products form a significant portion of medicinal agents that are currently used for the management of cancer. All these natural products have unique structures along with diverse action mechanisms with the capacity to interact with ...
Reduce Disease Burden of Human Schistosomiasis in Asia Through Biological Control [0.03%]
通过生物控制方法减少亚洲人的血吸虫病负担
Sidra Saleem,Haroon Ahmed,Tooba Siddiqui et al.
Sidra Saleem et al.
Schistosomiasis is a chronic parasitic disease caused by a trematode blood fluke of the genus Schistosoma that belongs to the Schistosomatidae family. It is a neglected disease in different regions of Asia. In this review, 218 articles (bet...
Consensus Analyses in Molecular Docking Studies Applied to Medicinal Chemistry [0.03%]
分子对接研究中的共识分析在药物化学中的应用
Mayara Dos Santos Maia,Gabriela Cristina Soares Rodrigues,Andreza Barbosa Silva Cavalcanti et al.
Mayara Dos Santos Maia et al.
The increasing number of computational studies in medicinal chemistry involving molecular docking has put the technique forward as promising in Computer-Aided Drug Design. Considering the main method in the virtual screening based on the st...
Medicinal Chemistry Meets Electrochemistry: Redox Potential in the Role of Endpoint or Molecular Descriptor in QSAR/QSPR [0.03%]
医药化学与电化学的结合：在QSAR / QSPR中端点或分子描述符的氧化还原电位的作用
Karel Nesměrák
Karel Nesměrák
Many biochemical reactions are based on redox reactions. Therefore, the redox potential of a chemical compound may be related to its therapeutic or physiological effects. The study of redox properties of compounds is a domain of electrochem...
The QSAR Paradigm in Fragment-Based Drug Discovery: From the Virtual Generation of Target Inhibitors to Multi-Scale Modeling [0.03%]
基于片段的药物发现中的QSAR范式：从靶标抑制剂的虚拟生成到多尺度模拟
Valeria V Kleandrova,Alejandro Speck-Planche
Valeria V Kleandrova
Fragment-Based Drug Design (FBDD) has established itself as a promising approach in modern drug discovery, accelerating and improving lead optimization, while playing a crucial role in diminishing the high attrition rates at all stages in t...
In Silico Modeling of the α7 Nicotinic Acetylcholine Receptor: New Pharmacological Challenges Associated with Multiple Modes of Signaling [0.03%]
α7型乙酰胆碱受体的计算机模拟：多重信号转导模式相关的新的药理学挑战
Alican Gulsevin,Roger L Papke,Nicole Horenstein
Alican Gulsevin
The α7 nicotinic acetylcholine receptor is a homopentameric ion-channel of the Cys-loop superfamily characterized by its low probability of opening, high calcium permeability, and rapid desensitization. The α7 receptor has been targeted f...
Synthesis, Cytotoxicity and Docking Simulation of Novel Annulated Dihydroisoquinoline Heterocycles [0.03%]
新型环杂并二氢异喹啉衍生物的合成、细胞毒性和分子对接模拟研究
Fatma M Saleh,Hamdi M Hassaneen,Magda F Mohamed et al.
Fatma M Saleh et al.
Objective: Coupling of ethyl 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetate 2 with diazotized anilines in ethanol in the presence of sodium acetate yielded 2-(2-arylhydrazono)-2-(6,7- dimethoxy-3,4-dihydroisoquinoli...