Highlights
19 compounds from Neem extract tested against 7 standard anti-COVID drugs for action on PLpro of latter
All 19 NEEM molecules show better docking, ADME results vis-a-vis standard drugs
Among the 19, desacetylgedunin (DCG) gives highest docking score with PLpro
MD simulation of shows binding with DCG induces large structural change on PLpro
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