Green synthesis of silver nanoparticles (AgNPs) was synthesized from fresh garlic extract coupled with isoniazid hydrazide (INH), a commonly used antibiotic to treat tuberculosis. A molecular docking study conducted with the selected compounds compared with anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis. The aqueous extract of garlic was prepared and mixed with silver nitrate (AgNO3) solution for the superfast synthesis of stable AgNPs. INH was then conjugated with AgNPs at different ratios (v/v) to obtain stable INH-AgNPs conjugates (AgNCs). The resulting AgNCs characterized by FTIR spectra revealed the ultrafast formation of AgNPs (<5 s) and perfectly conjugated with INH. The shifting of λmax to longer wavelength, as found from UV spectral analysis, confirmed the formation of AgNCs, among which ideal formulations (F7, F10, and F13) have been pre-selected. The zeta particle size (PS) and the zeta potential (ZP) of AgNPs were found to be 145.3 ± 2.1 nm and −33.1 mV, respectively. These data were significantly different compared to that of AgNCs (160 ± 2.7 nm and −14.4 mV for F7; 208.9 ± 2.9 nm and −19.8 mV for F10; and 281.3 ± 3.6 nm and −19.5 mV for F13), most probably due to INH conjugation. The results of XRD, SEM and EDX confirmed the formation of AgNCs. From UV spectral analysis, EE of INH as 51.6 ± 5.21, 53.6 ± 6.88, and 70.01 ± 7.11 %, for F7, F10, and F13, respectively. The stability of the three formulations was confirmed in various physiological conditions. Drug was released in a sustainable fashion. Besides, from the preferred 23 compounds, five compounds namely Sativoside R2, Degalactotigonin, Proto-desgalactotigonin, Eruboside B and Sativoside R1 showed a better docking score than trpD, and therefore may help in promoting anti-tubercular activity.

Breast cancer is highly prevalent next to lung cancer. Breast cancer occurs as a result of mutation in the genes like proto-oncogenes as well as tumor suppressor genes in a single clone of cells in the ductal and glandular regions of the breast. The drugs used to prevent breast cancer are Raloxifene hydrochloride and Tamoxifen citrate. The drugs used to treat breast cancer are Abemaciclib, Paclitaxel, Everolimus, Imatinib, Alpelisib, Anastrozole. Although several drug molecules had been developed, their specificity towards the potential breast cancer specific marker proteins such as activated threonine kinase 2/Protein kinase B (AKT2), cell division protein kinase 6 (CDK6), estrogen receptor (ER), human epidermal growth factor receptor type 2 (HER2), and poly ADP ribose polymerase1 (PARP1) need to be studied in silico. The present study was undertaken 1) to assess the specificity of paclitaxel towards the breast cancer specific marker proteins using molecular docking analysis and 2) to identify various physico-chemical properties of drug molecules including absorption, distribution, metabolism and excretion (ADME). The interaction between paclitaxel and the target proteins of breast cancer was analyzed using the Schrodinger Maestro Ver.2018.4. The results of the present study reveal that paclitaxel shows good binding interactions with the target proteins in the following order, ER > PARP1 > AKT2 >CDK6 > HER2. Among the five proteins, ER and PARP1 showed good binding interactions as compared to AKT2, CDK6 and HER2 proteins. The ADME properties of paclitaxel were predicted using QikProp module of Schrodinger Maestro version 2018.4. The present study warrant further studies which helps in the development of potent anticancer drug to treat breast cancer.