M.Phil / MS
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This collection archives the complete set of theses produced by students of the COMSATS University Islamabad, Lahore Campus.
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Item Therapeutic Potential of Alkali Metal Doped g- C3N4 as Drug Carrier for 5-Fluorouracil in Cancer Treatment(Library Information Services COMSATS University Islamabad Lahore Campus, 2023-02-27) Bibi Anbreen; SP21/R06/004; Dr. Mazhar Amjad Gilani; LHR TP 8638Owing to the mortalities caused by cancer and a high number of cases reported globally there are continuous studies on improving the cancer treatment methods. This study focuses on enhancing the therapeutic potential of g-C3N4 through surface modification by doping this carrier sheet with alkali metals like Li, Na, and K using DFT for the efficient delivery of 5-Fluorouracil. The interaction energies of the optimized geometry are calculated by the computational method B3LYP-D3, and the results indicate an obvious improvement in the interaction between the drug and the carrier sheet. The Ead values in the case of Li@g-C3N4-5FU complex in the gas phase and the aqueous phase are -10.21eV, and -3.23eV respectively and these values make this complex the most stable one as compared to g-C3N4-5FU, Na@g-C3N4-5FU and K@g-C3N4-5FU complexes. The frontier molecular orbital analysis indicates a significant decrease in the band gap after the doping of alkali metals from the HOMO-LUMO gap value of 3.7eV to 0.81eV in the case of g-C3N4-5FU and Li@g-C3N4-5FU respectively. This reduced band gap supports the idea of doping the carrier sheet with Li. The IRI and QTAIM analyses show the weak forces of interaction between the doped carrier sheets and the drug molecule and the presence of Van der Walls forces of attraction. To check the behavior of these complexes inside the body and to estimate the ease of unloading the drug upon reaching the targeted sites the complexes are also studied in the environment of low pH by the protonation of these complexes. It is observed that when the complexes are in the acidic medium the values of interaction energies decrease significantly. For instance, in the case of Li@g-C3N4-5FU complex the the Ead value decreases from -10.21eV to -4.9eV when the acidic medium is provided. This decrease in energy value shows that the carrier can easily release the drug when it reaches the cancer cells. In conclusion, the modification of the surface of the Graphitic Carbon Nitride greatly increases the therapeutic potential of g-C3N4 as a carrier for the delivery of 5-Fluorouracil in cancer treatment and this theoretical model can help the