Cancer has become one of the most fatal and dreadful diseases worldwide, a lot of anti-cancer
drugs had been approved for treating these malignant neoplasms. But their therapeutic
applications are severely limited due to their adverse side effects including lethal
cardiomyopathy, neurological disturbances, gastrointestinal problems, bone marrow suppression
etc. Many effective drugs had been withdrawn from the market because of their lethal side
effects in patients. These side effects are due to their reduced specificity towards the target
cells and their undesired binding affinity towards the normal cells.
Computer aided drug designing can be used in designing drug delivery systems with reduced size effects and increased therapeutic potential in treating the malignant neoplasms. Targeted delivery of the drugs to the diseased site and preventing them from reaching healthy tissues can drastically improve their therapeutic profiles. Investigation on the interactions between the FDA approved drugs and the carriers, especially 2-D nano carrier can lead to the development of effective drug delivery systems for treating this disease.
Understanding the interactions between the drug carrier complex and the macromolecules like proteins present in our body is an essential part in designing an effective drug delivery system. Accurate Ab-Initio Density Functional Theory Calculations based on the advanced quantum mechanical techniques can be used for understanding the interactions between the drug and carrier. Molecular dynamics calculations can be used in understanding the protein-drug interactions. Various physical and chemical properties of the drug carrier complex including the bond analysis, spectral analysis and electrostatic potential surface mapping can be obtained using the above mentioned quantum chemical methods that can be utilized in design better drug delivery systems.