Angiotensin converting enzyme 2 (ACE2) (EC:3.4.17.23) is a transmembrane protein which is considered as a receptor for spike protein binding of novel coronavirus (SARS-CoV2). Since no specific medication is available to treat COVID-19, designing of new drug is important and essential. In this regard, in silico method plays an important role, as it is rapid and cost effective compared to the trial and error methods using experimental studies. Natural products are safe and easily available to treat coronavirus affected patients, in the present alarming situation. In this paper five phytochemicals, which belong to flavonoid and anthraquinone subclass, have been selected as small molecules in molecular docking study of spike protein of SARS-CoV2 with its human receptor ACE2 molecule. Their molecular binding sites on spike protein bound structure with its receptor have been analyzed. From this analysis, hesperidin, emodin and chrysin are selected as competent natural products from both Indian and Chinese medicinal plants, to treat COVID-19. Among them, the phytochemical hesperidin can bind with ACE2 protein and bound structure of ACE2 protein and spike protein of SARS-CoV2 noncompetitively. The binding sites of ACE2 protein for spike protein and hesperidin, are located in different parts of ACE2 protein. Ligand spike protein causes conformational change in three-dimensional structure of protein ACE2, which is confirmed by molecular docking and molecular dynamics studies. This compound modulates the binding energy of bound structure of ACE2 and spike protein. This result indicates that due to presence of hesperidin, the bound structure of ACE2 and spike protein fragment becomes unstable. As a result, this natural product can impart antiviral activity in SARS CoV2 infection. The antiviral activity of these five natural compounds are further experimentally validated with QSAR study.
<b><i>Introduction:</i></b> Individualized homeopathy (IH) in atopic dermatitis (AD) remained under-researched. <b><i>Objective:</i></b> We aimed at evaluating efficacy of IH in AD. <b><i>Methods:</i></b> A double-blind, randomized, placebo-controlled, short-term, preliminary trial was conducted in an Indian homeopathy hospital. Patients were randomized to either IH (<i>n</i> = 30) or identical-looking placebo (<i>n</i> = 30) using computerized randomization and allocation. Outcomes were patient-oriented scoring of AD (PO-SCORAD; primary end point), Dermatological Life Quality Index (DLQI) score, and AD burden score for adults (ADBSA; secondary end points), measured monthly for 3 months. An intention-to-treat sample was analyzed after adjusting baseline differences. <b><i>Results:</i></b> On PO-SCORAD, improvement was higher in IH against placebo, but nonsignificant statistically (<i>p</i><sub>month 1</sub> = 0.433, <i>p</i><sub>month 2</sub> = 0.442, <i>p</i><sub>month 3</sub> = 0.229). Secondary outcomes were also nonsignificant – both DLQI and ADBSA (<i>p</i> > 0.05). Four adverse events (diarrhea, injury, common cold) were recorded. <b><i>Conclusions:</i></b> There was a small, but nonsignificant direction of effect towards homeopathy, which renders the trial inconclusive. A properly powered robust trial is indicated.
Angiotensin converting enzyme 2 (ACE2) (EC:3.4.17.23) is a transmembrane protein which is considered as receptor for spike protein binding of novel coronavirus (SARS-CoV2). Since no specific medication is available to treat COVID-19, designing of new drug is important and essential. In this regard, in silico method plays an important role as it is rapid, cost effective, compared to the trial and error methods using experimental studies. Natural products are safe and easily available to treat coronavirus effected patients, in the present alarming situation. In this paper five phytochemicals which belong to flavonoid and anthraquinone subclass, selected as small molecules in molecular docking study of spike protein of SARS-CoV2 with its human receptor ACE2 molecule. From the detail analysis of their molecular binding site on spike protein binding site with its receptor, hesperidin, emodin and chrysin are selected as competent natural products from both Indian and Chinese medicinal plants, to treat COVID-19.
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