Molecular dynamics study of monomeric chorismate mutase shows large reduction in conformational diversity of loops upon binding of the transition state analog [0.03%]
单体香叶酸代谢酶的分子动力学研究显示过渡态类似物结合后环结构多样性大幅降低
Farindra Kumar Mahto,Iqra Hamid,Swati Bhattacharya
Farindra Kumar Mahto
In this in silico study, we investigated the structure and dynamics of the molten globule enzyme, monomeric chorismate mutase, which catalyzes the conversion of chorismate to prephenate despite its molten globule state. The primary aim was ...
Mechanistic insights on the antioxidant activity of selected neurotransmitters [0.03%]
几种神经传递素抗氧化活性的机理研究
J Sharanya,M P Kritik Shai,Deepa Janardanan
J Sharanya
Antioxidant activity of neurotransmitters such as dopamine, serotonin, and octopamine are studied employing density functional theory at the M062X/6-311+G∗∗ level. The hydroperoxyl radical scavenging activity of these molecules is evaluat...
How a mixture of urinary human serum albumin fragments survives in urine-mimicking pH conditions: Simulation studies [0.03%]
尿液模拟pH条件下的尿源性人血清白蛋白片段化混合物的稳定性分子动力学研究
Chanya Archapraditkul,Deanpen Japrung,Prapasiri Pongprayoon
Chanya Archapraditkul
One of effective indicators for screening and tracking kidney and diabetic disorders is the microalbuminuria level. The fresh urine is required for effectively measuring a microalbuminuria level. The presence of urinary proteases leads to t...
Interpretable machine learning and graph attention network based model for predicting PAMPA permeability [0.03%]
基于解释性机器学习和图注意力网络的PAMPA渗透性预测模型
Upashya Parasar,Orchid Baruah,Debasish Saikia et al.
Upashya Parasar et al.
Parallel artificial membrane permeability assay (PAMPA) is widely used in the early phases of drug discovery as it is quite robust and offers high throughput. It serves as a platform for assessing the permeability and absorption of pharmace...
Identification of novel inhibitors targeting EGFR L858R/T790M/C797S against NSCLC by molecular docking, MD simulation, and DFT approaches [0.03%]
基于分子对接、MD模拟和DFT方法的EGFR L858R/T790M/C797S三突变抑制剂筛选及机制研究
Chaochun Wei,Cuicui Ji,Keli Zong et al.
Chaochun Wei et al.
The resistance of growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) in non-small cell lung cancer (NSCLC), especially against the EGFR L858R/T790M/C797S mutations, remains an ongoing challenge. In this study, we screened a total...
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies [0.03%]
设计新型有效的氧化吲哚衍生物作为癌症治疗的VEGFR2抑制剂：分子对接、类药性、DFT及结构动态研究的计算见解
Sowmiya Perinbaraj,Manikandan Jayaraman,Jeyakanthan Jeyaraman et al.
Sowmiya Perinbaraj et al.
Oxindole is a γ-lactam featuring a heterocyclic core, combining pyrrole and benzene rings with a carbonyl group at the second position. This scaffold is present in numerous bioactive compounds, both natural and synthetic, and has emerged a...
Delivery of cisplatin confined into pure and doped C240 fullerene: A molecular dynamics simulation study [0.03%]
纯和掺杂C240富勒烯中传输顺铂的分子动力学模拟研究
Mohammad Javad Soleymani,Mohsen Abbaspour,Hamed Akbarzadeh et al.
Mohammad Javad Soleymani et al.
In this research, we have investigated the delivery of cisplatin, as the anti-cancer drug molecule encapsulated into C240 fullerene with maximum equal number of water and carbon dioxide molecules (20H2O+20CO2) by continuously increasing the...
Sonali Chavan,Thomas Olsson,Gunnar Nyman
Sonali Chavan
Antibiotic resistance is becoming a growing concern of public health and hence there is an increasing demand for developing better antibiotic strategies. One such strategy includes targeting the bacterial cell wall, thereby killing the bact...
A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery [0.03%]
密度泛函理论研究β-lapachone抗癌药物在MB11N12（M=au，rh和ru）纳米团簇上的吸附行为作为载药体系的研究
Mouhssin Boulbazine,Imane Djellala,Abdel-Ghani Boudjahem
Mouhssin Boulbazine
The structural and electronic properties of the pristine and metal(M)-doped B12N12 (M = Ru, Rh and Au) nanoclusters were systematically analyzed using DFT calculations. The results indicate that the B12N12 behaves like a semiconductor with ...
Drug delivery mechanism of isoniazid drug on Tetragonal aluminum nitride by DFT study [0.03%]
基于DFT计算的异烟肼在四方氮化铝上的载药机制研究
Heba Nawfal Al Araji,Ehab Yassen Theab,Shirin Shomurotova et al.
Heba Nawfal Al Araji et al.
The current work employed DFT simulations to investigate both the reactivity and sensitivity of tetragonal aluminum nitride (T-AlN) as a nanocarrier towards isoniazid (INZ). The solvation effect, workfunction, quantum molecular descriptors ...