MD investigation on the differences in the dynamic interactions between the specific ligand azamulin and two CYP3A isoforms, 3A4 and 3A5 [0.03%]
基于分子动力学的特异性配体阿扎木林与两种细胞色素P450酶3A亚型之间的动态相互作用差异研究
Shuhui Liu,Tao Jing,Ran Jia et al.
Shuhui Liu et al.
The unmarked potential drug molecule azamulin has been found to be a specific inhibitor of CYP3A4 and CYP3A5 in recent years, but this molecule also shows different binding ability and affinity to the two CYP3A isoforms. In order to explore...
Mutations influence the conformational dynamics of the GDP/KRAS complex [0.03%]
KRAS-GDP复合物的突变影响其构象动力学
Congcong Shen,Jie Yin,Min Wang et al.
Congcong Shen et al.
Mutations near allosteric sites can have a significant impact on the function of KRAS. Three specific mutations, K104Q, G12D/K104Q, and G12D/G75A, which are located near allosteric positions, were selected to investigate the molecular mecha...
Hematopoietic cell kinase as a nexus for drug repurposing: implications for cancer and HIV therapy [0.03%]
药物再定位的多面手—组蛋白甲基转移酶G9a：从机制到功能研究
Mohammad Ali Abdullah Almoyad,Abdulrhman Alsayari,Shadma Wahab et al.
Mohammad Ali Abdullah Almoyad et al.
Hematopoietic cell kinase (HCK) has emerged as a potential target for therapeutic intervention in cancer and HIV infection because of its critical role in critical signaling pathways. Repurposing FDA-approved drugs offers an efficient strat...
Evaluation of the impact of two C5 genetic variants on C5-eculizumab complex stability at the molecular level [0.03%]
两种C5基因变异体对C5-依库珠单抗复合物分子稳定性影响的评估
Vanda P Peixoto,Cristina Prudêncio,Mónica Vieira et al.
Vanda P Peixoto et al.
Complement C5 is the target of the monoclonal antibody eculizumab, used in complement dysregulating disorders, like the rare disease Paroxysmal Nocturnal Hemoglobinuria (PNH). PNH is an acquired hematopoietic stem cell condition characteriz...
Tepotinib and tivantinib as potential inhibitors for the serine/threonine kinase of the mpox virus: insights from structural bioinformatics analysis [0.03%]
来自主导生物信息学分析的见解：tepotinib和tivantinib作为mpox病毒丝氨酸/苏氨酸激酶的潜在抑制剂
Jameel M Abduljalil,Abdo A Elfiky,Maha M AlKhazindar
Jameel M Abduljalil
The serine/threonine kinase (STK) plays a central role as the primary kinase in poxviruses, directing phosphoryl transfer reactions. Such reactions are pivotal for the activation of certain proteins during viral replication, assembly, and m...
Predicting anti-COVID-19 potential: in silico analysis of Mauritine compound from Ziziphus-spina christi as a promising papain-like protease (PLpro) inhibitor [0.03%]
针对SARS-CoV-2 PLpro的马钱素体化合物异脊齿芝提取物抑制剂：基于计算的抗COVID-19药物筛选研究
Taufik Muhammad Fakih,Fitrianti Darusman,Riry Apriliani et al.
Taufik Muhammad Fakih et al.
The COVID-19 pandemic caused by the SARS-CoV-2 virus, recognized by the World Health Organization (WHO), has led to 164,523,894 confirmed cases and 3,412,032 deaths globally as of May 20, 2021. SARS-CoV-2 encodes crucial proteases for its r...
Investigating the structural basis of piperine targeting AKT1 against prostate cancer through in vitro and molecular dynamics simulations [0.03%]
通过体外和分子动力学模拟研究胡椒碱靶向AKT1抗前列腺癌的结构基础
Prakash Nayana,Pavan Gollapalli,Hanumanthappa Manjunatha
Prakash Nayana
AkT1, significantly impacts many tumours cell functions, like transcription, apoptosis, glucose metabolism, cell proliferation, and cell migration. For tumours to develop and spread, aberrant activation of AKT1 is essential. Therefore, a ma...
Water-soluble Pillar[5]arene-based drug candidates for lung and breast cancer [0.03%]
用于肺癌和乳腺癌的水溶性柱芳烃候选药物
Tugce Duran,Mehmet Ali Karaselek,Serkan Kuccukturk et al.
Tugce Duran et al.
The objective of research was to examine the likely anticancer effectiveness of distinct pillar[5] arene derivatives, ws-penta-P[5] and ws-deca-P[5], on breast and lung cancer cell lines in vitro. To achieve this goal, breast cancer (MCF7) ...
Insights into the selective mechanism of PDE2/9a inhibitors from silico aspects [0.03%]
基于计算机的PDE2/9A选择性抑制剂的作用机制研究
Pengfei Song,Shizhun Wang,Ruiheng Han et al.
Pengfei Song et al.
The selective design of competitive enzyme inhibitors is an extremely difficult task but necessary work for certain types of systems, such as the phosphodiesterase (PDE) system addressed in this article. In the PDE family, PDE2A and PDE9 re...
Phytotherapeutic potential of compounds identified from fractionated extracts of Morus alba L., as an inhibitor of interleukin-6 in the treatment of rheumatoid arthritis: computational approach [0.03%]
基于计算方法筛选到的药用植物地榆和桑白色素茋类成分抑制白细胞介素-6治疗风湿性关节炎的潜力研究
Tran Nhat Phong Dao,Sunday Amos Onikanni,Adewale Oluwaseun Fadaka et al.
Tran Nhat Phong Dao et al.
The presence of HLA-DRB1 alleles that encode critical points associated with environmental interactions is associated with increased risk of rheumatoid arthritis caused by anti-citrullinated protein antibodies. Therefore, interleukin-6 (IL-...