Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study [0.03%]
内生微生物识别抗病毒化合物群体中感知SARS-CoV-2 Mpro 和PLpro 双重抑制剂：一种基于计算的模拟研究
Jignesh Prajapati,Rohit Patel,Priyashi Rao et al.
Jignesh Prajapati et al.
Coronavirus disease 2019 (COVID-19) persists and shook the global population where the endgame to this pandemic is brought on by developing vaccines in record-breaking time. Nevertheless, these vaccines are far from perfect where their effi...
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study [0.03%]
基于结构的虚拟筛选和分子动力学研究相结合用于识别针对SARS-CoV-2感染的新TMPRSS2抑制剂
Suman Manandhar,K Sreedhara Ranganath Pai,Praveen T Krishnamurthy et al.
Suman Manandhar et al.
The scientific insights gained from the severe acute respiratory syndrome (SARS) and the middle east respiratory syndrome (MERS) outbreaks are helping scientists to fast-track the antiviral drug discovery process against severe acute respir...
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents [0.03%]
作为抗菌和杀虫剂的半合成三萜衍生物的3d-qsar，admet-tox和分子对接研究
Ossama Daoui,Noureddine Mazoir,Mohamed Bakhouch et al.
Ossama Daoui et al.
In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox, and molecular docking for their insecticidal activity. The selected derivatives are previously semi-synthesized based on compounds obtained from Euphor...
Structure-antioxidant activity relationships of dendrocandin analogues determined using density functional theory [0.03%]
密度泛函理论在确定梯状斑鸠菊烷类茋抗氧化活性结构关系中的应用
Ning Zhang,Yilong Wu,Miao Qiao et al.
Ning Zhang et al.
Quantum-chemical calculations based on the density functional theory (DFT) at the B3LYP/6-311 + + G(2d,2p)//B3LYP/6-31G(d,p) level were employed to study the relationship between the antioxidant properties and chemical structures of six den...
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CLPro) of SARS-CoV-2: in silico study [0.03%]
几种查尔康素化合物作为SARS-CoV-2 胰凝乳蛋白酶抑制剂的活性评估：离体研究
Shalini Mathpal,Tushar Joshi,Priyanka Sharma et al.
Shalini Mathpal et al.
The COVID-19 is still pandemic due to emerging of various variant of concern of SARS-CoV2. Hence, it is devastating the world, causing significant economic as well as social chaos. This needs great effort to search and develop effective alt...
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach [0.03%]
一种采用模拟方法研究Tridax procumbens中芹菜素的药理性质、生物活性和抗癌药物抑制潜能的综合性探索
Shradha Lakhera,Meenakshi Rana,Kamal Devlal et al.
Shradha Lakhera et al.
Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial, immunomodulatory, etc. This study aimed to investigate the anti-cancerous activity of...
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer [0.03%]
去特烯姜黄素衍生物(DKC)作为芳香化酶抑制剂或雌激素-α阳性受体（Erα+）拮抗剂的分子对接及ADME研究：在乳腺癌中的潜在应用
Vraj Shah,Jaydip Bhaliya,Gautam M Patel
Vraj Shah
Regardless of many extensive studies, hormonal-based breast cancer is the most common cause of cancer-related mortality of females worldwide. Indeed, estrogen receptor-positive (ER +) is the communal subtype in breast cancer. To treat this,...
Interactions between favipiravir and a BNC cage towards drug delivery applications [0.03%]
favipiravir与BNC笼相互作用的药物输送研究
Azar Asgari Pari,Mohammad Yousefi
Azar Asgari Pari
Electronic structure analysis of bimolecular formation of favipiravir (Fav) and a representative model of boron-nitrogen-carbon (BNC) cage was performed in this work for providing more insightful information regarding the drug delivery purp...
Simplex representation of molecular structure as universal QSAR/QSPR tool [0.03%]
单形表示的分子结构作为一个通用的QSAR/QSPR工具
Victor Kuz&#x;min,Anatoly Artemenko,Luidmyla Ognichenko et al.
Victor Kuz&#x;min et al.
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described. The advantages of utilizing this methodology, espec...
Our science and the Covid-19 pandemic-Katalin Karikó's research idea and her perseverance [0.03%]
我们的科学与新冠大流行——卡塔林·考里科的研究思路及其毅力
Istvan Hargittai,Magdolna Hargittai
Istvan Hargittai