دانلود مقاله با موضوع غربالگری مجازی یکپارچه از ترکیبات برگ های پاپایا Carica در برابر چندین هدف پروتئینی
در قالب pdf و در 11 اسلاید،قابل ویرایش، شامل:
موضوع به انگلیسی:An integrated virtual screening of compounds from Carica papaya leaves
against multiple protein targets of SARS-Coronavirus-2
بخشی از متن:
The pandemic of SARS‐Coronavirus‐2 (Coronavirus‐19) has been progressing by the increasing trend of the
cases as well as deaths with neither vaccine nor drug is rationally used to stop the viral spread over. This study
aims to perform an integrated virtual screening of compounds that had been identified from Carica papaya -
leaves, which are proposed to be a herbal treatment for SARS‐Coronavirus‐2. The screening was initiated by
evaluating the 40 compounds from Carica papaya leaves for their drug‐like likeness property. The selected compounds
were then secondly screened using carcinogenic and toxicity filters. Further selected compounds were
thirdly screened for their pharmacokinetic profile and the screening was lastly performed by docking the third
selected compounds against multiple protein targets of SARS‐Coronavirus‐2 employing 3‐chymotrypsin‐like
protease (3CLpro), papain‐like protease (PLpro), RNA‐dependent‐RNA‐polymerase (RdRp), endonuclease
(EndoU), S1 and S2 region of spike protein. The results show that 20 of 40 compounds, which meet the requirements
of drug‐like likeness, carcinogenicity‐toxicity filter, and pharmacokinetic profiles, can interact with the
multiple protein targets of SARS‐Coronavirus‐2 with the order from high to low affinity as follows:
S1 > 3CLpro > EndoU > RdRp > PLpro > S2. In conclusion, Carica papaya leaves are worth to be proposed
for further in vitro study against SARS‐Coronavirus‐2 at both molecular and cellular levels.
