Inorganic Chemistry Communications (original) (raw)

De liver y of ph ar ma ce utical co mpo un ds has be en always an impo r tant issue to be so lv ed by appr opr iate me thod ologi es. In this re ga rd , co ro ne ne sur face was inve stiga te d in this wo rk for po ssible de liver y of favi pira vi r (F AV) as a we ll-kn ow n dr ug for me dication of CO VID-19 pande mic. To this aim, de nsity func tion al the or y (DFT) calcu lation s we re pe r form ed to ex plor e sur face s of two re pre se ntative car bo n co ro ne ne (C) and bo ro n nitr ide co ro ne ne (BN) mo del s for adso rp tion of FA V dr ug. Co nse qu en tly, co mplex for ma tion s of FA V@ C and FA V@ BN we re ex am ined using the co mpu te d mo le cular and atom ic para me te rs. Th e re sults indicate d that the FA V co uld inte r act with bo th of C and BN surface s, bu t with be tte r favo r ability of FA V@ BN co mplex for ma tion in co mpar iso n with FA V@ C co mplex for ma tion. Ad dition ally , mo le cular or bitlas fe ature s indicate d that the el ec tr on ic be havior of FA V@ BN C co mplex co uld be clos e to the or ig inal FA V in co ntr ast with the re sults of FA V@ CC co mplex. Th e ev aluated diagr am s of de nsity of states (DOS) show ed be ne fit of the em ploy ed mo del s for se nso r application s. Th e ob tained fe ature s of qu antum the or y of atom s in mo le cu le (Q TA IM) affirm ed for ma tion s inte r action s be twee n substance s and thei r stre ng ths. Finally, FA V@ BN co mplex was pr opo se d as pr op er co mpo un d for fur ther inve stiga tion s of dr ug de liver y pr oc es se s.