Identification of novel inhibitors against VP40 protein of Marburg virus by integrating molecular modeling and dynamics approaches [0.03%]
通过结合分子建模和动力学方法鉴定出对抗Marburg病毒VP40蛋白的新抑制剂
Muhammad Saeed,Mubarak A Alamri,Muhammad Abdul Rehman Rashid et al.
Muhammad Saeed et al.
Marburg virus (MV) is a highly etiological agent of haemorrhagic fever in humans and has spread across the world. Its outbreaks caused a 23-90% human death rate. However, there are currently no authorized preventive or curative measures yet...
Natural sapogenins as potential inhibitors of aquaporins for targeted cancer therapy: computational insights into binding and inhibition mechanism [0.03%]
天然皂苷元作为水通道蛋白的潜在抑制剂在靶向癌症治疗中的应用：结合及抑制机制的理论研究
Modhi O Alotaibi,Nahaa M Alotaibi,Maha Abdullah Alwaili et al.
Modhi O Alotaibi et al.
Aquaporins (AQPs) are membrane proteins that facilitate the transport of water and other small molecules across biological membranes. AQPs are involved in various physiological processes and pathological conditions, including cancer, making...
Structural and molecular investigation of the impact of S30L and D88N substitutions in G9R protein on coupling with E4R from Monkeypox virus (MPXV) [0.03%]
结构和分子研究G9R蛋白中S30L和D88N取代对来自猴痘病毒(MPXV)的E4R耦合的影响
Yifan Jin,Syed Jawad Asad Gillani,Farah Batool et al.
Yifan Jin et al.
Understanding the pathogenesis mechanism of the Monkeypox virus (MPXV) is essential to guide therapeutic development against the Monkeypox virus. In the current study, we investigated the impact of the only two reported substitutions, S30L,...
Computational exploration of allosteric inhibitors targeting CDK4/CDK6 proteins: a promising approach for multi-target drug development [0.03%]
针对CDK4/CDK6蛋白的别构抑制剂的计算探索：多靶点药物开发的一种有前景的方法
Mahmood Khan,Kamaljot Singh,Sara Khan et al.
Mahmood Khan et al.
Cyclin-dependent kinases (CDKs) play a pivotal role in orchestrating the intricate regulation of the cell cycle, a fundamental process governing cell growth and division. In particular, CDK4 and CDK6 are critical for the transition from the...
Recognition of human telomeric G-quadruplex DNA by 1,5-disubstituted diethyl-amido anthraquinone derivative in different ion environments causing thermal stabilization and apoptosis [0.03%]
不同离子环境中1,5-二取代二乙基胺基蒽醌衍生物对人端粒G-四链体DNA的识别导致热稳定和凋亡
Anjana Kumari,Kumud Pandav,Mala Nath et al.
Anjana Kumari et al.
Ligand binding to G-quadruplex (G4) structures at human telomeric DNA ends promotes thermal stabilization, disrupting the interaction of the telomerase enzyme, which is found active in 80-85% of cancers and serves as a molecular marker. Ant...
Structure-based drug discovery to identify SARS-CoV2 spike protein-ACE2 interaction inhibitors [0.03%]
基于结构的药物发现技术来识别SARS-CoV2 病毒刺突蛋白-ACE2相互作用抑制剂
Ravi Kant,Rahul Kaushik,Madhu Chopra et al.
Ravi Kant et al.
After the emergence of the COVID-19 pandemic in late 2019, the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has undergone a dynamic evolution driven by the acquisition of genetic modifications, resulting in several variants ...
Genetic variants and haplotype structures of miRNA host genes in cancer and obesity [0.03%]
癌症和肥胖中miRNA宿主基因的遗传变异和单倍型结构
Morteza Gholami
Morteza Gholami
Cancer and obesity are two important public health problems. This study aimed to investigate the role of genetic variants and haplotypes of miRNA host genes in cancer and obesity. Data from the catalog of genome-wide association studies (GW...
Investigating the mechanism of Sinisan formula in depression treatment: a comprehensive analysis using GEO datasets, network pharmacology, and molecular docking [0.03%]
辛散方治疗抑郁的机制研究：使用GEO数据集、网络药理学和分子对接进行综合分析
Meiling Zheng,Xinxing Yang,Ping Yuan et al.
Meiling Zheng et al.
The herbal formula Sinisan (SNS) is a commonly used treatment for depression; however, its mechanism of action remains unclear. This article uses a combination of the GEO database, network pharmacology and molecular docking technologies to ...
Exploring antibiofilm potential of some new imidazole analogs against C. albicans: synthesis, antifungal activity, molecular docking and molecular dynamics studies [0.03%]
某些新咪唑类似物对白色念珠菌的抗生物膜潜力的研究：合成，抗真菌活性，分子对接和分子动力学研究
Shahebaaz K Pathan,Amruta Shelar,Satish Deshmukh et al.
Shahebaaz K Pathan et al.
A series of 1, 2, 4, 5-tetrasubstituted imidazole derivatives were synthesized and their antibiofilm potential against Candida albicans was evaluated in vitro. Two of the synthesized derivatives 5e (IC50 = 25 µg/mL) and 5m (IC50 = 6 µg/mL...
Bioprospecting of Meliaceae family phytomolecules for the treatment of monkeypox virus infection: a QSAR modeling and MD simulation approach [0.03%]
樟科植物分子在猴痘病毒治疗中的生物勘探：一种QSAR建模和MD模拟方法
Ali A Rabaan,Muhammad A Halwani,Ahmad A Alshehri et al.
Ali A Rabaan et al.
Recent monkeypox virus (MPXV) infections show the risk of MPXV transmission that persists today and the significance of surveillance and quick response methods to stop the virus's spread. Currently, the monkeypox virus infection is not spec...