I. Über dermatoskopische Beobachtungen bei einigen Hautkrankheiten

Kumer, Leo

doi:10.1159/000248617

Cited by 7 publications

(1 citation statement)

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“…The value of HOMO-LUMO difference, softness, electron activity of Table 1 clarifies that all the drugs can capable prevent the spread of breast cancer cells in the human body. In terms of physicochemical parameters, the HOMO and the lowest LUMO orbitals have such a significant role, as well as protein interaction has enormous biological importance (64)(65)(66)(67)(68)(69)(70). The orbital geometries determined by DFT, HOMO orbitals have electron denser regions, whereas LUMO orbitals have been considered electron-deficient regions.…”

Section: Homo Lumo and Chemical Reactivity Descriptorsmentioning

confidence: 99%

Modified D-Glucofuranose Computationally Screening for Inhibitor of Breast Cancer and Triple Breast Cancer: Chemical Descriptor, Molecular Docking, Molecular Dynamics and Qsar

Kumer

Chakma

Chandro

et al. 2022

J. Chil. Chem. Soc.

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Drug discovery and the process of new drug design have been formulated much easier in the past two decades by introducing, proliferation of combined physical, biochemical process from computing capabilities and computational approaches. Since the breast cancer is one of the life-threatening problems globally, no effective prescription is still now invented or not available in the market or medical treatment. Although the few number of drugs is just touched on the market, the remedy has consisted of severe side effects and low efficiency. Regarding that fact, the D-glucofuranose and its derivatives have been designed by the quantum calculation, molecular docking, ADMET and SAR analysis. For molecular docking, the cancer protease (3hb5) and triple-negative breast cancer protease (4pv5) are selected for study whereas the binding affinity of cancer protease (3hb5) is found at ranging from -6.20 to -10.40 kcal/mol, and it is slightly lower than triple-negative breast cancer protease (4pv5). Next, the molecular dynamic has performed to make the validation of docking complex. In our forthcoming study, it has shown that the 03, 05, and 08 compounds could be considered the potential drug comparison with standard drug. These three drugs completed all the criteria, including high binding energy, non-toxic, non-carcinogenic, and highly soluble in biological system.

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Section: Homo Lumo and Chemical Reactivity Descriptorsmentioning

confidence: 99%