Published in Journal of Molecular Modeling
Deoxyribonucleic acid (DNA) drug intercalation is a well-known phenomenon for the treatment of cancer. Streptozotocin (STZ) is a drug agent containing toxic properties that make it good in the pancreatic cancer. The main objective of this study is the intercalation of the anticancer drug into the stacked base pair of DNA sequence with ATGC using a ...
Published in Journal of Molecular Modeling
UV-vis spectra of azobenzene containing carboxyl group were investigated by using density functional theory calculations. The calculation results show that substitutions of carboxyl groups have no obvious effect on the coplanarity of azobenzene. Compared with azobenzene, the wavelength of maximum absorption of P-COOH-trans has obvious red shift and...
Published in Journal of Molecular Modeling
We report the charge transport phenomenon in polythiophene molecular device and the ways of controlling the nature of charge transport through the device. By using density functional theory (DFT) and non-equilibrium Green’s function (NEGF) formalisms, two ways of controlling the nature of charge transport have successfully been demonstrated by intr...
Published in Journal of Molecular Modeling
Pseudomonas aeruginosa is an opportunistic human pathogen. It causes secondary infections in patients suffering from cancer and other immunological disorders. The pathogenicity of the organism is dependent on the ability of the organism to code for hydrogen cyanide (HCN), the synthesis of which is mediated by HCN synthase enzyme. HCN synthase is en...
Published in Journal of Molecular Modeling
Tuberculosis is the most dangerous disease causing maximum deaths than any other, caused by single infectious agent. Due to multidrug resistant of Mycobacterium tuberculosis strains, there is a need of new drugs and drug targets. In this work, we have selected RmlD (α-dTDP-6-deoxy-lyxo-4-hexulose reductase) in the dTDP Rhamnose pathway as drug targ...
Published in Journal of Molecular Modeling
A number of superalkali (M3O / M3S; M = Li, Na, K)-doped borazine and hexalithio borazine complexes are considered for the theoretical study of their electronic structure and quadratic polarizability. Electron-rich O/S atom of superalkali species remains very close to one boron atom of the ring through non-covalent interaction. The first-hyperpolar...
Published in Journal of Molecular Modeling
Bacterial resistance to the main widespread antibiotics, such as those based on quinolones, is a concern of the scientific community, leading to the search for new classes of molecules that can be used as an alternative. Here, we investigate the crystalline and chemical characteristics of a thioxopyrimide to understand its demonstrated biological a...
Published in Journal of Molecular Modeling
The density functional theory (DFT) was used to study the interaction of cysteine amino acid with (8, 0) zigzag single-walled BC2N nanotubes (BC2NNTs) both in gas and solvent phases. The interaction between cysteine amino acid and BC2NNTs is found to be energetically favorable in both phases. Based on the calculations of solvation energy, it can be...
Published in Journal of Molecular Modeling
The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original texts, images, and videos, to the scratching of novel molecular structures the creativity of deep learning gener...
Published in Journal of Molecular Modeling
The MoCu CO dehydrogenase enzyme not only transforms CO into CO2 but it can also oxidise H2. Even if its hydrogenase activity has been known for decades, a debate is ongoing on the most plausible mode for the binding of H2 to the enzyme active site and the hydrogen oxidation mechanism. In the present work, we provide a new perspective on the MoCu-C...
