Fig. 4.

Methotrexate binding with methyltransferase (NSP16). (A) Representation of the NSP16 surface coloured by electrostatic charges on amino acids. The red, white and blue surface area depict negative, neutral and positive surface respectively. Methotrexate bind with methyltransferase in a predominantly negative cavity (average docking score −9.07). (B) The cartoon representation shows active site flexibility during MD simulation. (C) Ligands interaction plot shows methotrexate (purple sticks) forms hydrogen bonds with Asn6841, Asp6928, Lys6968, Asp6897, Asn6899 and Asp6876 of NSP16. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)