Density functional study of Melphalan on Single Wall Boron Nitride: Structure, electronic properties, NBO, IR and NMR analysis

سال انتشار: 1394
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 455

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شناسه ملی سند علمی:

ISPTC18_089

تاریخ نمایه سازی: 5 بهمن 1395

چکیده مقاله:

The interfacing of nano materials with biological molecules has received enormous interestfrom the researchers worldwide for both in vitro and in vivo biomedical research and biosensingapplications. It is leading eventually to the development of diagnostic devices,contrast agents, analytical tools, physical therapy applications, and drug delivery vehicles [1].Applications of nano materials in cell imaging and as therapeutic tools for treating cancerhave been well-established. Boron nitride nanotubes (BNNTs) represent an innovative andfascinating class of nano materials with an edge over their organic counterpart,carbonnanotubes (CNTs), in terms of high thermal and oxidation stabilities [2], and greatermechanical strength. Unlike CNTs, the wide gap semiconducting nature of the BNNTs,independent of the chirality and morphology of tubes, offers greater utility inelectronicdevices and sensors. The drug delivery abilities of CNTs have been welldocumented, though these suffer from the limitation of poor solubility in the common organicsolvents. The BNNTshave been found to be non cytotoxic and biocompatible materialsenabling their exploitation in nano medicine as nano transducer sand nano carriers [3].Interaction of the BNNTs with various bio molecules such as amino acids, nucleon bases, andcertain heterocycles like thiazole and imidazole has been investigated with a view to expandtheir applications [4].Heterocycles play a pivotal role in the design of the rape tic moleculesand are common structural units in marketed drugs and medicinal compounds. Inclusion ofheterocyclic moiety into the molecule provides the key to modulate drug properties likepotency, selectivity, lipophilicity, polarity and aqueous solubility. The current study entails the adsorption of five-membered heterocyclic compounds containing O and N atoms, viz.,Melphalan BNNT models, zigzag (6,0) and armchair (5,5) BNNT in order to gain insightsinto adsorption of the heterocyclic rings to the tube surface. The two heterocyclic ringsconsidered here are position isomers with N at position 3in Melphalan.

نویسندگان

S Forotani

Department of Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran

A Shameli

Department of Chemistry, Omidiyeh Branch ,Islamic Azad University , Omidiyeh, Iran

E Balali

Department of Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran

R Khadivei

Department of Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran