• BHABESH CHANDRA DEKA

      Articles written in Journal of Chemical Sciences

    • Reactivity of chitosan derivatives and their interaction with guanine: A computational study

      BHABESH CHANDRA DEKA PRADIP KR BHATTACHARYYA

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      The present study delves into the reactivity of a few chitosan derivatives (CSDs) and their interactionwith guanine in vacuum and in different phases. Increase in the polarity of the solvent lowers reactivityof the chosen derivatives (evaluated by using reactivity descriptors). Interaction between the CSDs and guanine(measured by interaction energy) weakens in solvent media and CSD-guanine interaction is weaker thanthe interaction between guanine and unmodified chitosan (CS). Chemical stability of CSD-guanine adductsremains similar to that of CS-guanine adduct in both polar and non-polar media. Moreover, CSD-guanineadducts exhibit comparable thermodynamic stability (quantified by free energy of solvation, δGsol) to that ofunmodified CS-guanine adduct in non-polar solvent but in polar medium they are immensely destabilized incomparison to CS-guanine adduct. Observed theoretical results are expected to provide guidance for futurerelevant experimental research on gene delivery by CS derivatives.

    • A density functional study on synthetic polymer–amino acid interaction

      BHABESH CHANDRA DEKA PRADIP KR BHATTACHARYYA

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      Interaction of four synthetic polymers viz., poly-ε-caprolactone (PCL), polyglycolide (PGA), polylactic acid (PLA) and Poly(lactic-co-glycolic) acid (PLGA) used as protein delivery vectors with a few amino acids have been studied by using density functional theory. Association geometries of polymer–amino acid adduct are modelled in a vacuum and in four solvents. Nature and strength of interaction have been analyzed in terms of interaction energy and thermochemical parameters of adducts as well as vibrational frequencyshifts upon adduct formation. Results suggest comprehensive stability of adducts in the gas phase. Progressive destabilization of adducts with increasing polarity of solvent is observed. Redshifts in vibrational frequencies of X-H bonds (X=H donor in hydrogen bonding) upon adduct formation are noticed. The study asserts the potentiality of the considered synthetic polymers as an amino acid carrier

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