Dr Janani Shivasankar

Assistant Professor, SRM Univeristy, INDIA

Title: First principle calculations on drug delivery system using functionalized zigzag graphene nanoribbon and derived Isothiocynates of Glucosinolates Abstract: The present work uses density functional theory for the simulation of drug delivery system using zigzag graphene nanoribbon (L-Phenylalanine functionalized and edge boron-doped-fbeZGNR(6,0)) as the nanocarrier and the derived isothiocyanates (allyl-isothiocyanate-AITC, benzyl-isothiocyanate-BITC, sulforaphane- SULPHO) of

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Title: First principle calculations on drug delivery system using functionalized zigzag graphene nanoribbon and derived Isothiocynates of Glucosinolates

Abstract:

The present work uses density functional theory for the simulation of drug delivery system using zigzag graphene nanoribbon (L-Phenylalanine functionalized and edge boron-doped-fbeZGNR(6,0)) as the nanocarrier and the derived isothiocyanates (allyl-isothiocyanate-AITC, benzyl-isothiocyanate-BITC, sulforaphane- SULPHO) of glucosinolates as drugs. It was found that Isothiocyanates made from glucosinolates have potential anti-inflammatory and anti-carcinogenic properties and the adsorption behavior of the drug with the carrier was analyzed and their electronic properties were elucidated. Isothiocyanates inhibit tumor proliferation by stopping cell differentiation. The study was done both in the gas phase and aqueous phase by varying water molecules from one to three numbers. The theoretical calculations suggest variation in the band structure, DOS, and binding characteristics of the drug molecule. Moreover, the addition of water molecules controls and weakens the binding of the drug with fbeZGNR(6,0) and validates AfbeZGNR(6,0) to be the most favorable drug delivery system. Therefore, the aqueous favorability for the desorption of isothiocyanates from the nanocarrier was well interpreted. We have successfully demonstrated the usability of ZGNR (6,0) for the loading and delivery of drugs. The presence of lone pair electrons in the drug molecule, the π electron cloud of fbeZGNR(6,0) and the direction of drug alignment with the nanocarrier decide the interaction behavior of the drug with the nanocarrier.
Keywords: Zigzag Graphene Nanoribbon, DFT, Amino acids, O2 molecule, Band Structure, and Binding Energy.

Biography:

Mrs. K.Janani Sivasankar working as Assistant Professor of Physics and Nanotechnology, Kattankulathur Campus, SRM Institute of Science and Technology. She pursued her master’s from SRM Institute of Science and Technology (formerly known as SRM University) she completed her M.Phil. in Physics from Madras Christian College, University of Madras, in 2007. Computational studies on targeted drug delivery systems for cancer therapy. She was a member of the Indian Science Congress AssociationShe Participated in the poster presentation of the 6th International Conference on Nanoscience and Nanotechnology on ICONN 2021 held at SRM Institute of Science and Technology, Chennai during February 1-3,2021. Her paper entitled “Density Functional Study on Edge Functionalization of Zigzag Graphene Nanoribbon Using Isoleucine and Essential Trace Minerals” has received “KAWAZOE PRIZE” for the Best Poster in ACCMS Symposium on “Computational Materials, Methods and Numerical Techniques” in ICONN 2021.

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