Novel complex compounds of nickel with 3-(1-phenyl-2,3-dimethyl-pyrazolone-5)azopentadione-2,4: synthesis, NBO analysis, reactivity descriptors and in silico and in vitro anti-cancer and bioactivity studies [0.03%]
含3-(1-苯基-2,3-二甲基吡唑啉酮-5)偶氮戊二酮-2,4的新型镍配合物：合成、NBO分析、反应性描述符以及体内外抗肿瘤和生物活性研究
Shahla Tahirli,Fargana Aliyeva,Halil Şenol et al.
Shahla Tahirli et al.
A synthesized azo compound based on 4-amino antipyrine and its complexes with Ni(II) in solution and solid phase is reported. The structures of these compounds have been testified by IR and NMR spectroscopy. The combined experimental and th...
In silico exploration of the potential inhibitory activities of in-house and ZINC database lead compounds against alpha-glucosidase using structure-based virtual screening and molecular dynamics simulation approach [0.03%]
基于结构的虚拟筛选和分子动力学模拟方法探索内部化合物和ZINC数据库中先导化合物对α-葡萄糖苷酶潜在抑制活性的计算机辅助研究
Zuhier A Awan,Haider Ali Khan,Alam Jamal et al.
Zuhier A Awan et al.
Inhibitors of α-glucosidase have been used to treat type-2 diabetes (T2DM) by preventing the breakdown of carbohydrates into glucose and prevent enhancing glucose conversion. Structure-based virtual screening (SBVS) was used to generate no...
Efficient microwave synthesis of flurbiprofen derivatives and their enhancement of efficacy in chronic inflammatory pain models and gastro-protective potential in post-operative model [0.03%]
氟比洛芬衍生物的高效微波合成及其在慢性炎症疼痛模型中的疗效增强和术后模型中的胃保护潜力
Nisar Zamin Shah,Ajmal Khan,Sobia Ahsan Halim et al.
Nisar Zamin Shah et al.
Present research was designed to synthesize and characterize the flurbiprofen derivatives and to evaluate their analgesic, anti-inflammatory and gastro-protective activities in post-operative and chronic inflammatory pain models. Flurbiprof...
Inhibitory mechanism of chrysin and diosmetin to α-glucosidase: insights from kinetics, multispectroscopy and molecular docking investigations [0.03%]
黄酮类物质chnrisin和diosmetin对α-葡萄糖苷酶的抑制机制：来自动力学、多重光谱和分子对接研究的启示
Yuqing Zhang,Yaping Li,Yuhan Zhai et al.
Yuqing Zhang et al.
Inhibition of α-glucosidase activity is a promising method to prevent postprandial hyperglycemia. The inhibitory effect and interaction of chrysin and diosmetin on α-glucosidase were studied in this study. The results of inhibition kineti...
Molecular docking, molecular dynamics, MM/PBSA approaches and bioactivity studies of nepetanudoside B isolated from endemic Nepeta aristata [0.03%]
内源性植物天蓝香薄荷中的一种山芹醇B的分子对接，分子动力学，MM / PBSA方法和生物活性研究
Yunus Başar,İbrahim Demirtaş,Semiha Yenigün et al.
Yunus Başar et al.
Nepetanudoside B (NNB) was isolated from aerial parts of endemic Nepeta aristata crude extract (CH3OH-CHCl3) using silica gel (n-hexane, methanol, ethyl acetate, and dichlorometane, respectively) and sephadex LH-20 (65% Methanol-35% Chlorof...
Campesterol and dithymoquinone as a potent inhibitors of SARS cov-2 main proteases-promising drug candidates for targeting its novel variants [0.03%]
莎草烯和二硫甲荃子作为SARS cov-2主蛋白酶的有效抑制剂-针对其新型变种的潜在药物候选者
Abdullah Algaissi,Elhan Khan,Heena Tabassum et al.
Abdullah Algaissi et al.
The sudden outbreak of the COVID-19 pandemic has currently taken approximately 2.4 million lives, with no specific medication and fast-tracked tested vaccines for prevention. These vaccines have their own adverse effects, which have severel...
Chemical exploration of different extracts from Phytolacca americana leaves and their potential utilization for global health problems: ın silico and network pharmacology validation [0.03%]
Phytolacca americana叶子的不同提取物的化学探索及其对全球健康问题的潜在利用：计算和网络药理学验证
Nouran M Fahmy,Shaimaa Fayez,Gokhan Zengin et al.
Nouran M Fahmy et al.
Phytolacca americana L. is of great interest as a traditional additive in various folk remedies in several countries, including Turkey. We aimed to determine the chemical profile (assisted by high-Performance liquid chromatography-electrosp...
Y N Chirgadze,I V Likhachev,N K Balabaev et al.
Y N Chirgadze et al.
Association between GSTP1 I105V polymorphisms and responses to GSTP1 inhibitor treatment: in silico and in vitro insights [0.03%]
GSTP1 I105V多态性与GSTP1抑制剂治疗反应之间的关联：计算机模拟和体外研究见解
Hao Jiao,Aoqi Song,Long Cheng et al.
Hao Jiao et al.
Glutathione S-transferase P1 (GSTP1) has gradually become a promising target for cancer prevention and treatment. However, subtle variations in GSTP1 can lead to the occurrence of single nucleotide polymorphisms (SNPs). The correlation betw...
Unveiling fructose and glucose binding to human serum albumin: fluorescence measurements and docking, molecular dynamics and quantum biochemistry computations [0.03%]
揭示果糖和葡萄糖与人血清白蛋白的结合：荧光测量以及对接、分子动力学和量子生物化学计算
André Hadad,Victor L B França,Marcos William Crisostomo et al.
André Hadad et al.
This research examines the interaction between human serum albumin (HSA) and various sugar forms (β-D-fructofuranose (FRC), α-D-glucopyranose (GLC), Keto-D-fructose (FRO), Aldehydo-D-glucose (GLO), and modified Aldehydo-D-glucose (GLOm)) ...