Structural insights into the interactions of repositioning and known drugs for Alzheimer's disease with hen egg white lysozyme by MM-GBSA [0.03%]
MM-GBSA计算在重组和已知的阿尔茨海默病药物与鸡卵清溶菌酶相互作用中的结构见解
Amit Kumar Halder,Puja Mishra,Souvik Basak et al.
Amit Kumar Halder et al.
Six drugs (dapsone, diltiazem, timolol, rosiglitazone, mesalazine, and milnacipran) that were predicted by network-based polypharmacology approaches as potential anti-Alzheimer's drugs, have been subjected in this study for in silico and in...
Structure-based identification of potential natural compound inhibitors targeting bacterial cytoskeleton protein FtsZ from Acinetobacter baumannii by computational studies [0.03%]
基于结构的通过计算研究识别针对嗜鼻克雷伯氏菌细菌细胞骨架蛋白FtsZ的潜在天然化合物抑制剂
Sanghati Roy Chowdhury,Redam Saha,Tirthankar Koley et al.
Sanghati Roy Chowdhury et al.
Acinetobacter baumannii is one of the multi-drug-resistant pathogens responsible for hospital-acquired infections reported worldwide. Clinically it is challenging to treat these pathogens as they have developed resistance against the existi...
In silico approaches for predicting natural compounds with therapeutic potential and vaccine candidates against Streptococcus equi [0.03%]
针对链球菌，预测具有治疗潜力的天然化合物和疫苗候选物的计算机模拟方法
Bernardo Mirabal,Bruno Silva Andrade,Sarah Pereira Andrade Souza et al.
Bernardo Mirabal et al.
Equine strangles is a prevalent disease that affects the upper respiratory in horses and is caused by the Gram-positive bacterium Streptococcus equi. In addition to strangles, other clinical conditions are caused by the two S. equi subspeci...
Simulation and practical investigation of carbonic anhydrase stability in an industrial solvent system of methyl diethanolamine for carbon dioxide capture [0.03%]
甲基二乙醇胺工业溶剂体系中碳酸酐酶稳定性的模拟与实际研究
Ebrahim Barzegari,Shima Ghaedizadeh,Aminollah Pourshohod et al.
Ebrahim Barzegari et al.
Carbonic anhydrase owing to its potential as an industrial biocatalyst for carbon dioxide sequestration from flue gas has attracted considerable attention in solving global warming problems. A large body of research has been conducted to in...
Switchable tetraplex elements in the heterogeneous nuclear ribonucleoprotein K promoter: micro-environment dictated structural transitions of G/C rich elements [0.03%]
异质性核核糖蛋白K启动子中的可切换四链体元件：G / C丰富元件的微环境介导结构转换
Debopriya Bose,Nilanjan Banerjee,Ananya Roy et al.
Debopriya Bose et al.
We have elucidated the hnRNP K promoter as a hotspot for tetraplex-based molecular switches receptive to micro-environmental stimuli. We have characterised the structural features of four tetraplex-forming loci and identified them as bindin...
Repurposing integrase inhibitors against human T-lymphotropic virus type-1: a computational approach [0.03%]
重新利用整合酶抑制剂对抗人类T淋巴细胞病毒类型1的：计算方法研究
Prashasti Sinha,Anil Kumar Yadav
Prashasti Sinha
Adult T-cell Lymphoma (ATL) is caused by the delta retrovirus family member known as Human T-cell Leukaemia Type I (HTLV-1). Due to the unavailability of any cure, the study gained motivation to identify some repurposed drugs against the vi...
Binding mechanism, photo-induced cleavage and computational studies of interaction cefepime drug with Human serum albumin [0.03%]
头孢哌酮药物与人血清白蛋白相互作用的结合机理、光诱导裂解及计算研究
Waddhaah M Al-Asbahy,Manal Shamsi,Ahmed Senan et al.
Waddhaah M Al-Asbahy et al.
The binding interaction of cefepime to human serum albumin (HSA) in aqueous solution was investigated by molecular spectroscopy (UV spectra, fluorescence spectra and CD spectra), photo-cleavage and modeling studies under simulative physiolo...
Developing of SARS-CoV-2 fusion protein expressed in E. coli Shuffle T7 for enhanced ELISA detection sensitivity - an integrated experimental and bioinformatic approach [0.03%]
在E.coli Shuffle T7中表达SARS-CoV-2融合蛋白以提高ELISA检测灵敏度的开发 - 结合实验和生物信息学方法
Sohrab Sam,Hamideh Ofoghi,Behrokh Farahmand
Sohrab Sam
In the recent COVID-19 pandemic, developing effective diagnostic assays is crucial for controlling the spread of the SARS-CoV-2 virus. Multi-domain fusion proteins are a promising approach to detecting SARS-CoV-2 antibodies. In this study, ...
Application of temperature-dependent and steered molecular dynamics simulation to screen anti-dengue compounds against Marburg virus [0.03%]
温度依赖性和驱动分子动力学模拟在筛选抗登革热化合物以对抗马堡病毒中的应用
Ali A Rabaan,Zainab H Almansour,Ali Al Bshabshe et al.
Ali A Rabaan et al.
Marburg virus infections are extremely fatal with a fatality range of 23% to 90%, therefore there is an urgent requirement to design and develop efficient therapeutic molecules. Here, a comprehensive temperature-dependent molecular dynamics...
NetVA: an R package for network vulnerability and influence analysis [0.03%]
NetVA：用于网络脆弱性和影响力分析的R语言包
Swapnil Kumar,Grace Pauline,Vaibhav Vindal
Swapnil Kumar
In biological network analysis, identifying key molecules plays a decisive role in the development of potential diagnostic and therapeutic candidates. Among various approaches of network analysis, network vulnerability analysis is quite imp...