The Potential of 24-Propylcholestrol as Antibacterial Oral Bacteria of Enterococcus faecalis ATCC 29212 and Inhibitor Biofilms Formation: in vitro and in silico Study [0.03%]
24-豆甾醇作为肠球菌抗菌口服药物的潜力及其在体内外形成抑制生物膜的作用：体外和计算机模拟研究
Devi Windaryanti,Christine Sondang Gabriel,Ika Wiani Hidayat et al.
Devi Windaryanti et al.
Introduction: Uncontrolled biofilm can cause several diseases such as dental caries, gingivitis, and periodontitis. Dental caries is a disease caused by the accumulation of plaque-containing pathogenic bacteria, including...
Antibacterial and Antioxidant Activities, in silico Molecular Docking, ADMET and DFT Analysis of Compounds from Roots of Cyphostemma cyphopetalum [0.03%]
Cyphostemma cyphopetalum根部化合物的抗菌和抗氧化活性，分子对接，ADMET以及DFT分析
Teshome Degfie,Japheth O Ombito,Taye B Demissie et al.
Teshome Degfie et al.
Background: Cyphostemma cyphopetalum is a medicinal plant traditionally used to treat various ailments. Limited studies on C. cyphopetalum inspired us to investigate the chemical nature and therapeutic potential of the pl...
In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies [0.03%]
基于分子对接、分子动力学模拟、药代动力学和化学反应性研究的抗肿瘤药物5-氟尿嘧啶(SARS-CoV-2主蛋白酶)的In silico药物再定位及类似物的研究
Aristote Matondo,Washington Dendera,Bienfait Kabuyaya Isamura et al.
Aristote Matondo et al.
Background: Since the last COVID-19 outbreak, several approaches have been given a try to quickly tackle this global calamity. One of the well-established strategies is the drug repurposing, which consists in finding new ...
Multi Epitope-Based Vaccine Design for Protection Against Mycobacterium tuberculosis and SARS-CoV-2 Coinfection [0.03%]
针对结核分支杆菌和新型冠状病毒联合感染的多表位疫苗设计
Dian Ayu Eka Pitaloka,Afifah Izzati,Siti Rafa Amirah et al.
Dian Ayu Eka Pitaloka et al.
Background: A prophylactic and immunotherapeutic vaccine for Mycobacterium tuberculosis (MTB) and SARS-CoV-2 coinfection needs to be developed for a proactive and effective therapeutic approach. Therefore, this study aims...
De Novo Design of Cathepsin B1 Inhibitors as Potential Anti-Schistosomal Agents Using Computational Studies [0.03%]
基于计算研究的从头设计猫肉瘤病毒B1蛋白酶抑制剂作为潜在抗血吸虫病制剂
Abdulrahim A Alzain,Fatima A Elbadwi
Abdulrahim A Alzain
Background: Schistosomiasis is the world's second most devastating disease after malaria and the leading cause of disease and mortality for more than 200 million people in developing countries. Cysteine proteases, in part...
Comparative Structural Analysis of Human ACE2 Receptor with Spike Protein of SARS-CoV-2 Variants: Implications to Understand Infectivity of the Virus [0.03%]
人ACE2受体与SARS-CoV-2变异株刺突蛋白的比较结构分析：了解病毒传播力的意义
Tirthankar Koley,Arunima Goswami,Manoj Kumar et al.
Tirthankar Koley et al.
Purpose: Spike protein on SARS-CoV-2 virus plays an integral part during infection as cell entry depends on binding of this protein to human ACE2 receptor. Understanding of infectivity by these variants necessitates a com...
Binding Analysis Using Accelerated Molecular Dynamics Simulations and Future Perspectives [0.03%]
运用加速分子动力学模拟进行结合分析及未来展望
Shristi Pawnikar,Apurba Bhattarai,Jinan Wang et al.
Shristi Pawnikar et al.
Biomolecular recognition such as binding of small molecules, nucleic acids, peptides and proteins to their target receptors plays key roles in cellular function and has been targeted for therapeutic drug design. Molecular dynamics (MD) is a...
Antibacterial, Docking, DFT and ADMET Properties Evaluation of Chalcone-Sulfonamide Derivatives Prepared Using ZnO Nanoparticle Catalysis [0.03%]
用于制备ZnO纳米粒子催化下合成的查尔酮磺胺衍生物的抗菌，对接，DFT和ADMET性质评估
Abdanne Weyesa,Rajalakshmanan Eswaramoorthy,Yadessa Melaku et al.
Abdanne Weyesa et al.
Introduction: In the present work, two novel compounds were synthesized using zinc oxide nanoparticles through green synthesis protocol. The zinc oxide nanoparticles catalyzed reactions were afforded good to excellent yie...
Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants [0.03%]
三种埃塞俄比亚药用植物根部次生代谢产物的抗菌活性、分子对接、ADMET及DFT分析
Mathewos Anza,Milkyas Endale,Luz Cardona et al.
Mathewos Anza et al.
Background: Uvaria scheffleri (Annonaceae), Clematis burgensis (Ranunculaceae), and Euphorbia schimperiana (Euphorbiaceae) are medicinal plants traditionally used to treat cough, tuberculosis, asthma, sore throat and skin...
Bio-Mechanism Inhibitory Prediction of β-Sitosterol from Kemangi (Ocimum basilicum L.) as an Inhibitor of MurA Enzyme of Oral Bacteria: In vitro and in silico Study [0.03%]
印度薄荷(Ocimum basilicum L.)β-谷甾醇抑制口腔细菌MurA酶的生物机制：体外和分子对接研究
Ida Ayu Evangelina,Yetty Herdiyati,Avi Laviana et al.
Ida Ayu Evangelina et al.
Background: Dental caries is a widespread disease that causes dental tissue destruction and leads to local and general complications. Gram-positive bacteria including Streptococcus mutans, Streptococcus sanguinis, and Ent...