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• W3136293805 startingPage "1767" @default.
• W3136293805 abstract "Severe acute respiratory syndrome coronavirus (SARS-CoV-2) disease is a global rapidly spreading virus showing very high rates of complications and mortality. Till now, there is no effective specific treatment for the disease. Aloe is a rich source of isolated phytoconstituents that have an enormous range of biological activities. Since there are no available experimental techniques to examine these compounds for antiviral activity against SARS-CoV-2, we employed an in silico approach involving molecular docking, dynamics simulation, and binding free energy calculation using SARS-CoV-2 essential proteins as main protease and spike protein to identify lead compounds from Aloe that may help in novel drug discovery. Results retrieved from docking and molecular dynamics simulation suggested a number of promising inhibitors from Aloe. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) calculations indicated that compounds 132, 134, and 159 were the best scoring compounds against main protease, while compounds 115, 120, and 131 were the best scoring ones against spike glycoprotein. Compounds 120 and 131 were able to achieve significant stability and binding free energies during molecular dynamics simulation. In addition, the highest scoring compounds were investigated for their pharmacokinetic properties and drug-likeness. The Aloe compounds are promising active phytoconstituents for drug development for SARS-CoV-2." @default.
• W3136293805 created "2021-03-29" @default.
• W3136293805 creator A5006641880 @default.
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• W3136293805 creator A5078350459 @default.
• W3136293805 date "2021-03-21" @default.
• W3136293805 modified "2023-10-18" @default.
• W3136293805 title "Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe: An In Silico Study for Drug Development" @default.
• W3136293805 cites W1491114955 @default.
• W3136293805 cites W1523665967 @default.
• W3136293805 cites W1526599018 @default.
• W3136293805 cites W1572506756 @default.
• W3136293805 cites W1583923184 @default.
• W3136293805 cites W1595392521 @default.
• W3136293805 cites W171379227 @default.
• W3136293805 cites W1766115599 @default.
• W3136293805 cites W1842444176 @default.
• W3136293805 cites W1965538440 @default.
• W3136293805 cites W1966238900 @default.
• W3136293805 cites W1967692938 @default.
• W3136293805 cites W1972395101 @default.
• W3136293805 cites W1972758026 @default.
• W3136293805 cites W1974404561 @default.
• W3136293805 cites W1976216103 @default.
• W3136293805 cites W1978805643 @default.
• W3136293805 cites W1979642116 @default.
• W3136293805 cites W1980408373 @default.
• W3136293805 cites W1981244915 @default.
• W3136293805 cites W1981287170 @default.
• W3136293805 cites W1982177173 @default.
• W3136293805 cites W1984737504 @default.
• W3136293805 cites W1990754253 @default.
• W3136293805 cites W1991620930 @default.
• W3136293805 cites W1992630686 @default.
• W3136293805 cites W1998156023 @default.
• W3136293805 cites W1998257485 @default.
• W3136293805 cites W1999900563 @default.
• W3136293805 cites W2001876338 @default.
• W3136293805 cites W2004708813 @default.
• W3136293805 cites W2004904746 @default.
• W3136293805 cites W2006286994 @default.
• W3136293805 cites W2006770507 @default.
• W3136293805 cites W2006999948 @default.
• W3136293805 cites W2007844792 @default.
• W3136293805 cites W2008040790 @default.
• W3136293805 cites W2013969186 @default.
• W3136293805 cites W2014359324 @default.
• W3136293805 cites W2014374986 @default.
• W3136293805 cites W2015030283 @default.
• W3136293805 cites W2015068273 @default.
• W3136293805 cites W2015069619 @default.
• W3136293805 cites W2015629169 @default.
• W3136293805 cites W2017628319 @default.
• W3136293805 cites W2018696575 @default.
• W3136293805 cites W2019214850 @default.
• W3136293805 cites W2020505614 @default.
• W3136293805 cites W2020641635 @default.
• W3136293805 cites W2020699932 @default.
• W3136293805 cites W2021520922 @default.
• W3136293805 cites W2022934948 @default.
• W3136293805 cites W2024298926 @default.
• W3136293805 cites W2025726532 @default.
• W3136293805 cites W2025816743 @default.
• W3136293805 cites W2026442331 @default.
• W3136293805 cites W2026927567 @default.
• W3136293805 cites W2027181657 @default.
• W3136293805 cites W2027408247 @default.
• W3136293805 cites W2027484375 @default.
• W3136293805 cites W2028019772 @default.
• W3136293805 cites W2029667189 @default.
• W3136293805 cites W2029997669 @default.
• W3136293805 cites W2030018298 @default.
• W3136293805 cites W2033377488 @default.
• W3136293805 cites W2034776959 @default.
• W3136293805 cites W2035033534 @default.
• W3136293805 cites W2036656175 @default.
• W3136293805 cites W2037453241 @default.
• W3136293805 cites W2040287321 @default.
• W3136293805 cites W2040852883 @default.
• W3136293805 cites W2044846568 @default.
• W3136293805 cites W2046153984 @default.
• W3136293805 cites W2048159033 @default.
• W3136293805 cites W2049741732 @default.
• W3136293805 cites W2049871383 @default.
• W3136293805 cites W2050273205 @default.
• W3136293805 cites W2053652959 @default.
• W3136293805 cites W2054091645 @default.
• W3136293805 cites W2054514867 @default.
• W3136293805 cites W2054711504 @default.
• W3136293805 cites W2055907168 @default.
• W3136293805 cites W2058605710 @default.
• W3136293805 cites W2058925372 @default.

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