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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The present study was conducted to detect possible chemicals (phytoconstituents), and investigate antioxidant, antimicrobial and thrombolytic activities of the extract of Aphanamixis polystachya (stem bark). Phytochemical screening was carried out using the standard test methods of different chemical group. For investigating the antioxidant activity, two complementary test methods namely DPPH free radical scavenging assay and total phenolic content determination were carried out. For the evaluation of in Vitro antimicrobial activity, disc diffusion method, and to determine the thrombolytic activity, the method of Prasad et al., 2007 with minor modifications were used. The bark extracts were a rich source of phytochemicals. In DPPH free radical scavenging test, the Carbon tetra chloride soluble fraction showed the highest free radical scavenging activity with IC50 value 19.86 µg/ml. while compared to that of the reference standards ascorbic acid. Aphanamixis polystachya was also found as a good source of total phenolic contents. Moreover, the extracts revealed broad spectrum antimicrobial activity at the concentration of 400 µg/disc. By comparing with the negative control the mean clot lysis % was significant (p value <0.0009). Therefore, further studies are suggested to determine the active compounds responsible for the biological activities of the plant extracts.