Chief & Presenting Author: Dr.Saraswathy Karnati

Abstract

Purpose : To study theory based DFT novel nano therapeutic modalities of melphalan in ophthalmology, for potential targeted drug delivery.
Methods: Computational study for drug delivery. DFT offers a cost-effective and time-efficient means of exploring the complex chemical systems like melphalan. It provides insights into conformational flexibility, mechanism of action, pharmacokinetics, potential for drug resistance, interactions with biomolecular targets such as DNA or proteins and rational design of novel melphalan derivatives with enhanced therapeutic efficacy and reduced toxicity.
Results : Energies of individual monomers and complex systems were done by optimizing the drug, carrier and drug carrier complex. Adsorption energy of melphalan inside BNNT is found to be -0.1387 Hatree, confirming spontaneous adsorption of drug inside BNNT favoring targeted drug delivery.
Conclusion: Theoretical evidence of functionalized BNNT loaded melphalan has potential for targeted drug delivery