Repurposing of SARS-CoV-2 compounds against Marburg Virus using MD simulation, mm/GBSA, PCA analysis, and free energy landscape [0.03%]
利用MD模拟、mm/GBSA、PCA分析和自由能景观通过SARS-CoV-2化合物的再利用来对抗马堡病毒
Sanjay Kumar,Rajni Dubey,Richa Mishra et al.
Sanjay Kumar et al.
The significant mortality rate associated with Marburg virus infection made it the greatest hazard among infectious diseases. Drug repurposing using in silico methods has been crucial in identifying potential compounds that could prevent vi...
G-ACP: a machine learning approach to the prediction of therapeutic peptides for gastric cancer [0.03%]
G-ACP：一种用于预测胃癌治疗肽的机器学习方法
Humera Azad,Muhammad Yasir Akbar,Jawad Sarfraz et al.
Humera Azad et al.
Conventional Gastrointestinal (GI) cancer treatments are quite expensive and have major hazards. Nowadays, a different strategy places more emphasis on creating tiny biologically active peptides that do not cause severe poisoning. Anticance...
In silico design, synthesis and antitubercular activity of novel 2-acylhydrazono-5-arylmethylene-4-thiazolidinones as enoyl-acyl carrier protein reductase inhibitors [0.03%]
新型2-酰肼基-5-芳基亚甲基-4-噻唑烷酮的体外设计、合成及抗结核活性研究作为烯酰载体蛋白还原酶抑制剂
Serap İpek Dingiş Birgül,Jyothi Kumari,Rasoul Tamhaev et al.
Serap İpek Dingiş Birgül et al.
Mycobacteria regulate the synthesis of mycolic acid through the fatty acid synthase system type 1 (FAS I) and the fatty acid synthase system type-2 (FAS-II). Because mammalian cells exclusively utilize the FAS-I enzyme system for fatty acid...
Cytotoxic monastrol derivatives as adjective inhibitors of drug-resistant Eg5: a molecular dynamics perspective [0.03%]
细胞毒性单астрол衍生物作为药物抗性Eg5的抑制剂：分子动力学的角度
S Shahabipour,A N Shamkhali,N Razzaghi-Asl
S Shahabipour
The mitotic kinesin Eg5 is a motor protein involved in the formation of bipolar spindle and cell division. Eg5 is overexpressed in various cancer cells and Eg5 targeting agents are promising candidates for cancer therapy. Subsequent to the ...
Molecular modeling of novel 2-aminopyridine derivatives as potential JAK2 inhibitors: a rational strategy for promising anticancer agents [0.03%]
新型2-氨基吡啶衍生物的分子建模作为潜在的JAK2抑制剂：有希望的抗癌药物的合理策略
Nadia Munir,Tahir Ali Chohan,Aisha Qayyum et al.
Nadia Munir et al.
Janus kinase 2(JAK2) is a potential target for anticancer drugs in the treatment of numerous myeloproliferative diseases due to its central role in the JAK/STAT signaling cascade. In this study, the binding behavior of 2 amino-pyridine deri...
In silico analysis of small molecule compounds based on pharmacophore- and backbone-leaping peroxiredoxin 1 (PRDX1) inhibitors [0.03%]
基于药效团和主干跳跃的过氧化物酶体1（PRDX1）抑制剂的小分子化合物的计算机辅助分析
Ningying Zheng,Huiting Tan,Tianli Lai et al.
Ningying Zheng et al.
Abnormal expression of PRDX has been found to play a significant role in the growth of colorectal cancer and other types of tumors. Despite the identification of several PRDX1 inhibitory compounds in recent years, none of them have been uti...
Salp-J Colony Optimization-based advanced hybrid ensemble deep predictor with LSTM for protein structure prediction [0.03%]
基于Salp-J群优化的高级混合集成深度预测器结合LSTM用于蛋白质结构预测
Swati Jadhav,Arati J Vyavahare,Manish Sharma
Swati Jadhav
Protein structure prediction (PSP) is a key concern in computational biology, which is considered a challenging task that is vital to determine the structure and the protein function since each protein possesses a definite shape, whereas th...
Immunomodulatory and anticytokine therapeutic potential of three Indian spices constituents and its hyaluronic acid conjugates for prevention and post COVID-19 complications: a computational modeling approach [0.03%]
三种印度香料成分及其与透明质酸连接物的免疫调节和抗细胞因子治疗潜力，用于预防和治疗新冠肺炎后的并发症：计算建模方法
P Nandu Baby
P Nandu Baby
Targeted drug delivery to SARS-CoV-2 host target proteins for preventing or blocking COVID-19 infection is making serious concern during COVID-19 pandemic and its consequent waves around the globe. People seek reliable, effective folkloric ...
Computational study of the mechanism of binding of antifungal icofungipen in the active site of eukaryotic isoleucyl tRNA synthetase from Candida albicans [0.03%]
计算研究抗真菌icofungipen结合到白色念珠菌的真核异亮氨酰-tRNA合成酶活性位点的机制
Shilpi Chowdhury,Nilashis Nandi
Shilpi Chowdhury
The eukaryotic fungal species Candida albicans is a critical infective pathogenic agent. The β-amino acid, Icofungipen, is an effective inhibitor of Candida albicans. Icofungipen binds at the active site of the isoleucyl tRNA synthetase (I...
Antiviral actions of natural compounds against dengue virus RNA dependent RNA polymerase: insights from molecular dynamics and Gibbs free energy landscape [0.03%]
天然化合物针对登革热病毒RNA依赖的RNA聚合酶的抗病毒作用：来自分子动力学和吉布斯自由能景观的启示
Ali A Rabaan,Nawal A Al Kaabi,Muzaheed et al.
Ali A Rabaan et al.
Dengue fever, a major global health challenge, affects nearly half the world's population and lacks effective treatments or vaccines. Addressing this, our study focused on natural compounds that potentially inhibit the dengue virus's RNA-de...