Role of molecular modelling in the development of metal-organic framework for gas adsorption applications [0.03%]
金属有机框架在气体吸附应用发展的分子模拟作用
Reshma Jose,Garima Bangar,Sourav Pal et al.
Reshma Jose et al.
More than 47,000 articles have been published in the area of Metal-Organic Framework since its seminal discovery in 1995, exemplifying the intense research carried out in this short span of time. Among other applications, gas adsorption and...
A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins [0.03%]
一种新型香豆素-三唑-噻吩衍生物：合成、表征、ADMET预测以及与一系列SARS-CoV-2蛋白分子对接和分子动力学研究
Rebaz Anwar Omar,Pelin Koparir,Kamuran Sarac et al.
Rebaz Anwar Omar et al.
Synthesis, characterization and theoretical studies of a novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1), which was fabricated from 4-ethyl-5-(thio...
Synthesis, Spectroscopic Characterization, Biocidal evaluation Molecular Docking & DFT Investigation of 16-18 membered Macrocyclic Complexes of Cobalt (II) [0.03%]
16-18员钴(II)大环配合物的合成，光谱特征，生物杀灭性评价，分子对接及DFT研究
Subhash,Ashu Chaudhary,Jyoti et al.
Subhash et al.
Macrocyclic ligands (MacL1-MacL3) and Co(II) complexes were synthesized via template condensation of o-phenylenediamine with various aromatic dicarboxylic acids. The elemental analysis, FT-IR, mass spectrometry, 1H NMR, 13C NMR, UV-vis, SEM...
Glycoprotein attachment with host cell surface receptor ephrin B2 and B3 in mediating entry of nipah and hendra virus: a computational investigation [0.03%]
甘露糖蛋白与宿主细胞表面受体ephリンB2和B3结合在介导尼帕病毒和亨德拉病毒进入中的作用：一项计算研究
Lipsa Priyadarsinee,Himakshi Sarma,G Narahari Sastry
Lipsa Priyadarsinee
Nipah virus (NiV) and Hendra virus (HeV) are highly pathogenic paramyxovirus which belongs to Henipavirus family, causes severe respiratory disease, and may lead to fatal encephalitis infections in humans. NiV and HeV glycoproteins (G) bind...
Applying polypharmacology approach for drug repurposing for SARS-CoV2 [0.03%]
用于SARS-CoV2的药物重定位的多药理学方法研究
Esther Jamir,Himakshi Sarma,Lipsa Priyadarsinee et al.
Esther Jamir et al.
Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic approach especially owing to the mounting pressure to control the pandemic. Targeting multiple t...
W/HAP catalysed N-oxidation of tertiary amines with H2O2 as an oxidant [0.03%]
以H2O2为氧化剂的W/HAP催化剂催化叔胺的N-氧化反应
Rakhi Vishwakarma,Virendra Rathod,Lakshmi Kantam Mannepalli
Rakhi Vishwakarma
Synthesis of several N-oxides with tungsten exchanged hydroxyapatite (W/HAP) in the presence of 30% hydrogen peroxide (H2O2) as an oxidant is presented. A process with aqueous H2O2, a cheap and clean oxidant with an active catalyst is devel...
Sustained generation of peroxide from the air by carbon nano onion under visible light to combat RNA virus [0.03%]
可见光下碳纳米洋葱持续产生过氧化物以对抗rna病毒
Ankit Samanta,Subrata Ghosh,Sabyasachi Sarkar
Ankit Samanta
Carbon nano onion (CNO) from dried grass has been synthesized by carbonization in the size range, 20 to 100 nm. This shows catalytic property to transform aerial oxygen under visible light to generate reactive oxygen species (ROS). A concep...
Akshaya Karthikeyan,U Deva Priyakumar
Akshaya Karthikeyan
Research in molecular sciences witnessed the rise and fall of Artificial Intelligence (AI)/ Machine Learning (ML) methods, especially artificial neural networks, few decades ago. However, we see a major resurgence in the use of modern ML me...
Stochastic formulation of multiwave pandemic: decomposition of growth into inherent susceptibility and external infectivity distributions [0.03%]
多波疫情的随机公式：将增长率分解为内在易感性和外在感染性分布
Saumyak Mukherjee,Sayantan Mondal,Biman Bagchi
Saumyak Mukherjee
Many known and unknown factors play significant roles in the persistence of an infectious disease, but two that are often ignored in theoretical modelling are the distributions of (i) inherent susceptibility ( σ inh ) and (ii) extern...
Kinetics and mechanistic investigations on antiviral drug-valacyclovir hydrochloride by heptavalent alkaline permanganate [0.03%]
七价碱性高锰酸钾对抗病毒药物-缬更昔洛韦盐酸盐的反应动力学及机理研究
Suresh M Tuwar,Rohini M Hanabaratti
Suresh M Tuwar
Abstract: Kinetics of Permanganate (MnO4 -) oxidation of antiviral drug, valacyclovir hydrochloride (VCH) has been studied spectrophotometrically at a constant ionic strength of 0.1 mol dm-3. The reaction exhibiting a 2:1...