Author/Authors :
pour karim, somayeh islamic azad university, yadegar-e-imam khomeini (rah) shahre rey branch - college of basic sciences - department of chemistry, shahre rey, iran , ahmadi, roya islamic azad university, yadegar-e-imam khomeini (rah) shahre rey branch - college of basic sciences - department of chemistry, shahre rey, iran , yousefi, mohammad islamic azad university, tehran medical sciences - faculty of pharmaceutical chemistry - department of chemistry, tehran, iran , kalateh, khadijeh islamic azad university, yadegar-e-imam khomeini (rah) shahre rey branch - college of basic sciences - department of chemistry, shahre rey, iran , zarei, goldasteh islamic azad university, yadegar-e-imam khomeini (rah) shahre rey branch - college of basic sciences - department of chemistry, shahre rey, iran
Abstract :
this paper examined interaction of graphene with amoxicillin antibiotic through density functional theory (dft) and by using molecular docking method. for this, the structures of amoxicillin and, graphene were initially optimized with gaussian program. then, by using the molecular docking strategy and its grading system, we computed the arrangement of 10 structures with additional negative binding energy and a fixed state compared with other samples. finally, for the most fixed arrangement with graphene, molecular orbitals evaluations were conducted, and binding energy along with thermodynamic evaluated, the results indicated that the adsorption of amoxicillin antibiotic on graphene was an exothermic. finally, the qtaim calculations were performed to evaluate the type of interaction and bonds created between amoxicillin and graphene.
Keywords :
in silico , molecular docking , graphene , amoxicillin , qtaim
