Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations [0.03%]
SARS-CoV和SARS-CoV-2的类冠状病毒3C样蛋白酶(Mpro)结构差异：分子动力学模拟揭示的分子机理洞察
Meet Parmar,Ritik Thumar,Bhumi Patel et al.
Meet Parmar et al.
Novel coronavirus SARS-CoV-2 has infected millions of people with thousands of mortalities globally. The main protease (Mpro) is vital in processing replicase polyproteins. Both the CoV's Mpro shares 97% identity, with 12 mutations, but non...
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins [0.03%]
betulin的计算分析：DFT研究、腐蚀抑制性能、ADMET预测及与一系列SARS-CoV-2和猴痘病毒蛋白质分子对接
Tatyana M Burkhanova,Alena I Krysantieva,Maria G Babashkina et al.
Tatyana M Burkhanova et al.
We report detailed computational studies of betulin - a pentacyclic naturally occuring triterpene, which is a precursor for a broad family of biologically active derivatives. The structure, electronic, and optical properties of betulin were...
Insight into designing of 2-pyridone derivatives for COVID-19 drug discovery - A computational study [0.03%]
基于计算的2-吡啶酮衍生物用于COVID-19药物发现的设计研究见解
Joseph George Samuel,Beutline Malgija,Cheriyan Ebenezer et al.
Joseph George Samuel et al.
Presently, the prime global focus is on SARS-CoV-2, as no fully established, licensed medicine has been found thus far, in spite of the existence of various reports and administration of partially proven certain class of natural products. H...
Targeting COVID-19 pandemic: in silico evaluation of 2-hydroxy-1, 2-diphenylethanone N(4)-methyl-N(4)-phenylthiosemicarbazone as a potential inhibitor of SARS-CoV-2 [0.03%]
针对新型冠状病毒肺炎：通过计算机辅助评价2-羟基-1，2-二苯基乙烷-1,3-二酮N-(4)甲基-N-(4)硫代半卡bane为SARS-CoV-2潜在抑制剂的活性
Rajan Jeevana,Abu Pilakkaveettil Kavitha,Thoppilan G Abi et al.
Rajan Jeevana et al.
The global spread of the COVID-19 pandemic caused by the etiological agent, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), triggered researchers to identify and develop novel antiviral therapeutics. Herein, we report a new mo...
Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors [0.03%]
基于药效团模型、分子对接及动力学模拟的蛋白激酶Cβ(PKCβ)抑制剂虚拟筛选与设计
Sergiy A Starosyla,Galyna P Volynets,Mykola V Protopopov et al.
Sergiy A Starosyla et al.
Protein kinase Cβ (PKCβ) is considered as an attractive molecular target for the treatment of COVID-19-related acute respiratory distress syndrome (ARDS). Several classes of inhibitors have been already identified. In this article, we dev...
An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview [0.03%]
针对SARS-CoV-2潜在抑制剂的植物代谢物筛选的集成计算方法概览
Susankar Kushari,Iswar Hazarika,Damiki Laloo et al.
Susankar Kushari et al.
COVID-19 and its causative organism SARS-CoV-2 paralyzed the world and was designated a pandemic by the World Health Organization in March 2020. The worldwide health system is trying to discover an effective therapeutic measure since no cli...
Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications [0.03%]
用于药物输送的ZnO纳米簇的尺寸依赖性吸附性能
Mustafa Kurban,İskender Muz
Mustafa Kurban
We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the ra...
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches [0.03%]
基于计算方法设计针对SARS-CoV-2 B1.1.529(奥密克戎)变体刺突蛋白的多表位肽疫苗
Meet Parmar,Ritik Thumar,Jigar Sheth et al.
Meet Parmar et al.
Millions of lives have been infected since the SARS-CoV-2 outbreak in 2019. The high human-to-human transmission rate has warranted a need for a vaccine to protect people. Although some vaccines are in use, due to the high mutation rate in ...
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19 [0.03%]
基于一致性分子对接和MM-PBSA计算的冠状病毒3CL蛋白酶抑制剂研究
Bismark Dankwa,Emmanuel Broni,Kweku S Enninful et al.
Bismark Dankwa et al.
The coronavirus disease 2019 (COVID-19) is a pandemic that has severely posed substantial health challenges and claimed millions of lives. Though vaccines have been produced to stem the spread of this disease, the death rate remains high si...
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole [0.03%]
针对SARS-CoV-2的Mpro和PLpro的计算机模拟研究以及一类新型含1,2,4-噻二唑头孢菌素药物的研究
Cássia Pereira Delgado,João Batista Teixeira Rocha,Laura Orian et al.
Cássia Pereira Delgado et al.
The SARS-CoV-2 proteases Mpro and PLpro are important targets for the development of antivirals against COVID-19. The functional group 1,2,4-thiadiazole has been indicated to inhibit cysteinyl proteases, such as papain and cathepsins. Of no...