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Chem Biol Interact ; 341: 109449, 2021 May 25.
Article in English | MEDLINE | ID: covidwho-1157165


BACKGROUND: COVID-19, a severe global pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has emerged as one of the most threatening transmissible disease. As a great threat to global public health, the development of treatment options has become vital, and a rush to find a cure has mobilized researchers globally from all areas. SCOPE AND APPROACH: This review focuses on deciphering the potential of different secondary metabolites from medicinal plants as therapeutic options either as inhibitors of therapeutic targets of SARS-CoV-2 or as blockers of viral particles entry through host cell receptors. The use of medicinal plants containing specific phytomoieties could be seen in providing a safer and long-term solution for the population with lesser side effects. Key Findings and Conclusions: Considering the high cost and time-consuming drug discovery process, therapeutic repositioning of existing drugs was explored as treatment option in COVID-19, however several molecules have been retracted as therapeutics either due to no positive outcomes or the severe side effects. These effects call for exploring the alternate treatment options which are therapeutically effective as well as safe. Keeping this in mind, phytopharmaceuticals derived from medicinal plants could be explored as important resources in the development of COVID-19 treatment, as their role in the past for treatment of viral diseases like HIV, MERS-CoV, and influenza has been well reported. Considering this fact, different phytoconstituents such as flavonoids, alkaloids, tannins and glycosides etc. Possessing antiviral properties against coronaviruses and possessing potential against SARS-CoV-2 have been reviewed in the present work.

Antiviral Agents/pharmacology , COVID-19/drug therapy , Phytochemicals/pharmacology , Alkaloids/chemistry , Alkaloids/pharmacology , Anthraquinones/chemistry , Anthraquinones/pharmacology , Antiviral Agents/chemistry , Flavonoids/chemistry , Flavonoids/pharmacology , Humans , Oils, Volatile/chemistry , Oils, Volatile/pharmacology , Phytochemicals/chemistry , Plants, Medicinal/chemistry , Plants, Medicinal/metabolism , Saponins/chemistry , Saponins/pharmacology , Secondary Metabolism
Sci Rep ; 10(1): 17699, 2020 10 19.
Article in English | MEDLINE | ID: covidwho-880703


Angiotensin converting enzyme 2 (ACE2) (EC: 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.

Betacoronavirus/metabolism , Peptidyl-Dipeptidase A/metabolism , Spike Glycoprotein, Coronavirus/metabolism , Allosteric Regulation , Amino Acid Sequence , Angiotensin-Converting Enzyme 2 , Anthraquinones/chemistry , Anthraquinones/metabolism , Betacoronavirus/isolation & purification , Binding Sites , COVID-19 , Coronavirus Infections/pathology , Coronavirus Infections/virology , Emodin/chemistry , Emodin/metabolism , Humans , Molecular Docking Simulation , Pandemics , Peptidyl-Dipeptidase A/chemistry , Pneumonia, Viral/pathology , Pneumonia, Viral/virology , Protein Binding , Protein Structure, Secondary , Protein Structure, Tertiary , SARS-CoV-2 , Spike Glycoprotein, Coronavirus/chemistry