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Articles

Understanding the adsorption performance of T-G, T-BN, T-AlN, and T-GaN nanosheets toward the thioguanine anticancer drug via DFT calculations

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By Mawlana Bhashani Science, Afiya Akter, Siraj Ud Daula
| American Institute of Physics
One of the most lethal disease is cancer that causes abnormal and uncontrollable growth of malignant cells.1 Cancer cells frequently spread to various regions of the human body via blood veins or lymphatic circulation (metastasis) and they start to proliferate.2 More than 100 different cancers are found.
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Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches - Structural Chemistry

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By Mawlana Bhashani Science, Afiya Akter, Siraj Ud Daula
| link.springer.com
Abstract Due to less sensitivity of graphene towards the cisplatin (CPT), the graphene is modified by doping systematically boron atoms (B/Gra), nitrogen atoms (N/Gra), and hexagonal boron nitride (BN/Gra) to form hetero-quantum dots (QDs). In our DFT investigations, the CPT drug adsorbs on the surface of modified QDs within favorable range of adsorption energy. Among them, B/Gra QD shows high adsorption behavior with CPT at about −1.44 eV and −0.6 eV energies in gas and water solvent phases.
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