Proposing of fungal endophyte secondary metabolites as a potential inhibitors of 2019-novel coronavirus main protease using docking and molecular dynamics [0.03%]
提出使用对接和分子动力学方法寻找真菌内生菌次级代谢产物作为2019新型冠状病毒主蛋白酶的潜在抑制剂
Kosar Sadat Ebrahimi,Mahdieh S Hosseyni Moghaddam,Mohabbat Ansari et al.
Kosar Sadat Ebrahimi et al.
In this study, the inhibitory potential of 99 fungal derived secondary metabolites was predicted against SARS-CoV-2 main protease by using of computational approaches. This protein plays an important role in replication and is one of the im...
Unveiling the azo-reductase mechanism in Pseudomonas putida for efficient decolorization of textile Reactive dyes: an in-silico study [0.03%]
揭示Pseudomonas putida中偶氮还原酶的机制，以有效地为纺织活性染料脱色：一种计算机模拟研究方法
Saurabh Samuchiwal,Abhishek Sahu,Koushalya Selvaraju et al.
Saurabh Samuchiwal et al.
The textile industry utilizing affordable azo dyes is a high threat to aquatic life and causes environmental problems due to their toxicity. Biodegradation of azo dyes employing microbes and enzymes has proved to be an efficient method for ...
A close-up shot of protein-protein docking, from experiment to theory and reverse with the PROTAC performers [0.03%]
蛋白质对接的特写镜头：从实验到理论再回到实验的PROTAC表演者们
Khanh Quynh Thi Nguyen,Hieu Hien Nguyen,Huong Thi Thu Phung et al.
Khanh Quynh Thi Nguyen et al.
PROTACs (Proteolysis Targeting Chimeras), heterobifunctional molecules, exhibit selectivity in degrading target proteins through E3 ubiquitin ligases. Designing effective PROTACs requires a deep understanding of the intricate binding intera...
A comprehensive integrated gene network construction to explore the essential role of Notch 1 in lung adenocarcinoma (LUAD) [0.03%]
全面整合基因网络构建以探索Notch 1在肺腺癌（LUAD）中的重要作用
Pearl John,C Sudandiradoss
Pearl John
The heterogeneous biological landscape of non-small cell lung cancer (NSCLC) is largely attributed to the activation of Notch signalling pathway. Among the Notch family transmembrane proteins, neurogenic locus notch homolog protein1 (NOTCH1...
Design, synthesis, molecular modeling, and biological evaluations of novel chalcone based 4-Nitroacetophenone derivatives as potent anticancer agents targeting EGFR-TKD [0.03%]
新型香豆素类4-硝基乙酰苯衍生物的设计，合成，分子建模和生物评估作为针对EGFR-TKD的抗癌药物
Showkat Ahmad Mir,Narayan Murmu,Rajesh Kumar Meher et al.
Showkat Ahmad Mir et al.
A series of chalcone-based 4-Nitroacetophenone derivatives were designed and synthesized by the single-step condensation method. These compounds were identified by 1H NMR,13C NMR, MS, and FTIR analysis. Further, the derivatives were evaluat...
Computational analysis of bevacizumab binding with protein receptors for its potential anticancer activity [0.03%]
贝伐单抗与蛋白质受体结合的计算分析及其潜在抗癌活性
Nada Alsakhen,Enas S Radwan,Imran Zafer et al.
Nada Alsakhen et al.
Breast cancer poses a significant global challenge, prompting researchers to explore novel approaches for potential treatments. In this study, we investigated the binding free energy (ΔG) of bevacizumab, an anti-cancer therapy targeting an...
Aspirin as a potential drug repurposing candidate targeting estrogen receptor alpha in breast cancer: a molecular dynamics and in-vitro study [0.03%]
阿司匹林作为潜在的抗雌激素受体alpha乳腺癌药物新用途的研究：分子动力学和体外实验研究
Deepinder Kaur,Chinmayee Choudhury,Reena Yadav et al.
Deepinder Kaur et al.
Estrogen receptor alpha (ERα) is expressed by 70% of breast cancers (BCs). Any deregulation in ERα signaling is crucial for the initiation and progression of BC. Because of development of resistance to anti-estrogenic compounds, repurposi...
Association of cuproptosis-related signature with the prognosis of patients with head and neck squamous cell carcinoma [0.03%]
铜死亡相关标志与头颈鳞状细胞癌患者预后的关系
Yunshan Li,Caidie Sun,Feihan Gu et al.
Yunshan Li et al.
Patients with head and neck squamous cell carcinoma (HNSCC) have a poor prognosis because of their high recurrence and metastasis rates. Cuproptosis is a novel type of copper-dependent cell death that differs from apoptosis, necroptosis, an...
An ensemble docking-based virtual screening and molecular dynamics simulation of phytochemical compounds from Malaysian Kelulut Honey (KH) against SARS-CoV-2 target enzyme, human angiotensin-converting enzyme 2 (ACE-2) [0.03%]
基于群体对接的马来西亚Kelulut蜂蜜(KH)植物化学成分对SARS-CoV-2靶酶人血管紧张素转换酶2(ACE-2)的虚拟筛选和分子动力学模拟研究
Che Muhammad Khairul Hisyam Ismail,Azzmer Azzar Abdul Hamid,Nur Nadiah Abdul Rashid et al.
Che Muhammad Khairul Hisyam Ismail et al.
The human angiotensin-converting enzyme 2 (ACE-2) receptor is a metalloenzyme that plays an important role in regulating blood pressure by modulating angiotensin II. This receptor facilitates SARS-CoV-2 entry into human cells via receptor-m...
Structural and accessibility studies highlight the differential binding of clemizole to TRPC5 and TRPC6 [0.03%]
结构和可及性研究强调了克列美唑与TRPC5和TRPC6的差异结合特性
Uzma Saqib,Isaac S Demaree,Alexander G Obukhov et al.
Uzma Saqib et al.
Transient Receptor Potential Canonical 5 (T RP C5) and T RP C6 channels play critical physiological roles in various cell types. Their involvement in numerous disease progression mechanisms has led to extensive searches for their inhibitors...