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

Abstract

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.

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

“…The Lipinski rule, commonly referred to as the rule of five, states that one of the most crucial aspects of a drug is how similar it is to other substances. Molecular weight, hydrogen bond donors and acceptors, Topological polar surface area, and Consensus (Log P o/w ) criteria for determining drug similarity characteristics must be followed ( Akash, 2022 ; Kumer et al., 2022a ). The molecular weight should be between 150 and 500 g/mol, the number of hydrogen bond donors should be five or fewer, and the number of hydrogen bond acceptors ought to be ten or fewer.…”

“…The greater the negative value of the binding energy, the more strongly preferred the orientation will be, and the more persistent the structure of the ligand-receptor complex is formed ( Cerqueira et al., 2015 ). To become a potential drug candidate, the docking score might be greater than -6.0 kcal/mol ( Kumer et al., 2022a ; Kumer et al., 2022c ). So, the molecular docking was performed against Monkeypox Virus (PDB ID 4QWO) targeted protein initially.…”

Computational investigation of Scutellarein derivatives as an inhibitor against triple-negative breast cancer by Quantum calculation, and drug-designed approaches

“…It displays the molecular structure and size and positive, negative, and neutral electrostatic probability regions by displaying the color difference. Besides, it is also a prominent approach to investigating the relationship between physicochemical characteristics and the structure of the targeted compound[61, 62].…”

“…Forty percent of fatalities are during the first five years following identification [8,9]. TNBC is resistant to endocrine therapy and other types of molecularly therapeutic strategies due to the distinct genetic phenotype that makes it susceptible to these treatments [10][11][12]. As a result, chemotherapy is the primary therapeutic option; nevertheless, the effectiveness of traditional chemoradiotherapy is relatively poor [10].…”

Naturally Occurring Rhamnopyranosides as Anticancer Agents: Molecular Docking and ADMET Study

“…Computer-aided drug design typically makes use of molecular docking (CADD). It can be used at many stages of the drug design process to: (i) anticipate the binding mode of already known ligands; (ii) find novel and potent ligands; and (iii) as a tool to forecast binding affinity [46,47]. In our study, we used molecular docking of compounds 3-6 employing freely available PyRx (AutoDock) software [48,49].…”