In silico development of an inflammation-triggered β-cyclodextrin carrier for a redox-active vanadium-INAP-tryptophan complex [0.03%]
基于计算模拟开发的一种炎症触发的β-环糊精载药系统用于红氧活性钒-INAP-色氨酸复合物
Nour El Houda Bensiradj,Hadjar Lemghiti,Nabila Tidjani-Rahmouni et al.
Nour El Houda Bensiradj et al.
Inflammation-driven diseases are characterized by localized oxidative stress, acidosis, and hyperthermia-microenvironmental features that often compromise the effectiveness of conventional anti-inflammatory therapies due to poor site select...
A useful guide for medicinal chemists to design PknG inhibitors: structure-activity relationships, structural requirements and molecular dynamics simulations [0.03%]
有用的PknG抑制剂设计指南：结构-活性关系，结构要求和分子动力学模拟
Alicia Arica-Sosa,Leonardo J Monroy-Cruz,Roberto Alcántara et al.
Alicia Arica-Sosa et al.
Although treatable, tuberculosis remains a leading cause of death, and multidrug-resistant (MDR) and extensively drug-resistant (XDR) strains have intensified its burden. The serine/threonine kinase G (PknG) of Mycobacterium tuberculosis is...
Computational insights into Candida albicans Malate synthase: impact of cofactor and substrates on enzyme conformation and tunnel formation [0.03%]
丙二酸合成酶的计算洞察力：辅因子和底物对酶构象和隧道形成的影响
Lukkani Laxman Kumar,Ayaluru Murali
Lukkani Laxman Kumar
Candida albicans, an opportunistic pathogen, uptakes host-derived carbon sources for its survival and causes candidiasis infection. However, host defences such as macrophages restrict the C. albicans' sugar uptake via phagocytosis, triggeri...
Assessing the selectivity of lysine negatively charged acyl modifications by OsCobB and its link with different stress conditions in plants [0.03%]
OsCobB对植物不同逆境条件下赖氨酸负电荷酰基修饰的选择性及其关联分析
Asim Kumar Roy,Sonali Khan,Sanghamitra Dey
Asim Kumar Roy
Recent proteomic studies have identified several different lysine modifications in plants related to various important metabolic pathways. Lysine deacylation is a key feature of sirtuins for the regulation of several cellular processes in m...
Interaction of the NSAID cyclooxygenase inhibitor, acemetacin, with human serum albumin: an experimental and computational modelling investigation [0.03%]
一种非甾体抗炎药环氧化酶抑制剂阿西美辛与人血清白蛋白相互作用的实验和计算模型研究
Ahmad Fadhlurrahman Ahmad Hidayat,Saharuddin Bin Mohamad,Saad Tayyab et al.
Ahmad Fadhlurrahman Ahmad Hidayat et al.
Acemetacin (ACM), a nonsteroidal anti-inflammatory drug (NSAID) used to treat chronic pain and inflammation, is known for its improved gastrointestinal tolerance compared to other NSAIDs. Clarifying how ACM associates with human serum album...
Streamlined design and production of bioactive variants of recombinant human keratinocyte growth factor to improve acidic pH stability; promising therapeutic candidates for wound treatment [0.03%]
通过简化设计和生产提高重组人角质细胞生长因子生物活性变异体的酸性PH稳定性的方法：有希望的伤口治疗药物候选者
Mansoureh Shahbazi Dastjerdeh,Mohammadtaghi Borjian Boroujeni,Setayesh Yasami-Khiabani et al.
Mansoureh Shahbazi Dastjerdeh et al.
Keratinocyte Growth Factor (KGF) plays a crucial role in promoting epithelial cell proliferation, making it a valuable candidate for wound healing therapies. However, its instability in acidic environments limits its effectiveness in early-...
Structural and mechanistic insights into IL2RG-associated immunodeficiency through computational approaches [0.03%]
计算方法解析IL2RG相关免疫缺陷的结构和机制
Aswini S,Asha Devi S
Aswini S
Interleukin-2 receptor γ chain (IL2RG, CD132) act as a signaling subunits for various cytokine receptors, required for lymphocyte growth and maturation. Genetic variants within the IL2RG gene are associated with X-linked Severe Combined Im...
In silico evaluation of imidazopyridine compounds targeting ACE2: molecular dynamics and binding energy analysis [0.03%]
基于计算的imidazopyridine化合物靶向ACE2的评价：分子动力学及结合能分析
Ala&#x; Omar Hasan Zayed
Ala&#x; Omar Hasan Zayed
Angiotensin-converting enzyme 2 (ACE2) regulates cardiovascular function and serves as the SARS-CoV-2 entry receptor, making it a dual therapeutic target. Most drug development focuses on the virus rather than exploring broader host-directe...
Exploring the binding energies of new pyrazoline derivatives to DNA/BSA: antifungal, antioxidant, MD simulations and TD-DFT studies [0.03%]
新的吡唑啉衍生物与DNA/BSA结合能量的探究：抗真菌抗氧化分子对接、分子动力学模拟和TD-DFT研究
Rabiya Mehandi,Charmy Twala,Saiema Ahmedi et al.
Rabiya Mehandi et al.
A new series of compounds (4a-4l) was synthesized from 4-methoxybenzaldehyde, 4-iodoacetophenone, and various substituted boronic acids using Pd(PPh3)4 as a catalyst. The synthesized compounds were characterized by 1H,13C-NMR, FT-IR, UV-vis...
Mutation studies on degradation of 3-phenoxybenzoic acid by Lacticaseibacillus paracasei - human gut microbiome in controlling risk for Parkinson's disease using molecular simulation dynamics [0.03%]
利用分子模拟动力学研究帕金森病风险的肠道微生物组潜在控制机制：通过乳酸菌降解3-苯氧基苯甲酸的突变研究
Bianca Maria Lewis,Apoorva Prashanth,Navya Ramachandran et al.
Bianca Maria Lewis et al.
Parkinson's disease (PD) is a debilitating neurodegenerative disease affecting millions worldwide, especially the elderly. Pesticides, particularly pyrethroids like Cypermethrin, have been linked to the development of PD. Cypermethrin, when...