Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study.

MCM7 (Minichromosome Maintenance Complex Component 7) is a component of the DNA replication licensing factor, which controls DNA replication. The MCM7 protein is linked to tumor cell proliferation and has a function in the development of several human cancers. Several types of cancer may be treated by inhibiting the protein, as it is strongly produced throughout this process. Significantly, Traditional Chinese Medicine (TCM), which has a long history of clinical adjuvant use against cancer, is rapidly gaining traction as a valuable medical resource for the development of novel cancer therapies, including immunotherapy. Therefore, the goal of the research was to find small molecular therapeutic candidates against the MCM7 protein that may be used to treat human cancers. A computational-based virtual screening of 36,000 natural TCM libraries is carried out for this goal using a molecular docking and dynamic simulation technique. Thereby, ∼8 novel potent compounds i.e., ZINC85542762, ZINC95911541, ZINC85542617, ZINC85542646, ZINC85592446, ZINC85568676, ZINC85531303, and ZINC95914464 were successfully shortlisted, each having the capacity to penetrate the cell as potent inhibitors for MCM7 to curb this disorder. These selected compounds were found to have high binding affinities compared to the reference (AGS compound) i.e. < -11.0 kcal/mol. ADMET and pharmacological properties showed that none of these 8 compounds poses any toxic property (carcinogenicity) and have anti-metastatic, and anticancer activity. Additionally, MD simulations were run to assess the compounds' stability and dynamic behavior with the MCM7 complex for about 100 ns. Finally, ZINC95914464, ZINC95911541, ZINC85568676, ZINC85592446, ZINC85531303, and ZINC85542646 are identified as highly stable within the complex throughout the 100 ns simulations. Moreover, the results of binding free energy suggested that the selected virtual hits significantly bind to the MCM7 which implied these compounds may act as a potential MCM7 inhibitor. However, in vitro testing protocols are required to further support these results. Further, assessment through various lab-based trial methods can assist with deciding the action of the compound that will give options in contrast to human cancer immunotherapy.Communicated by Ramaswamy H. Sarma.

Phytoassisted synthesis and characterization of palladium nanoparticles (PdNPs); with enhanced antibacterial, antioxidant and hemolytic activities.

With increasing demand for the treatment of microbial resistance around the globe, it is necessary to develop metallic nanoparticles , ideally by the use of nontoxic medium i.e. plant constituents, that could arrest the microbial growth. For this reason, small and highly crystalline PdNPs were effectively synthesized by using Eryngium caeruleum leaf extract as both the reducing and capping agent. During the synthesis of PdNPs, the size and shape were made controlled by using different solvents i.e., ethanol, methanol and aqueous extract of Eryngium caeruleum. A series of physicochemical characterizations were applied to inquire the synthesis, crystal structure, particles size, and surface morphology of PdNPs. Furthermore, the PdNPs demonstrated excellent potential for the inactivation of gram-positive and gram-negative bacteria, where the methanol-PdNPs exhibited maximum growth inhibition zones against tested bacteria as compared to ethanol-PdNPs and aqueous-PdNPs. Besides, PdNPs showed better antioxidant activity to effectively scavenge 2, 2 diphenyl-1-picrylhydrazyl (DPPH). More importantly, the synthesized PdNPs are not only active for ROS generation but also show no hemolytic activity. We believe that this greener approach uncovered the useful and efficient applications of highly active PdNPs and their biocompatibility.

Biosynthesis of silver capped magnesium oxide nanocomposite using Olea cuspidata leaf extract and their photocatalytic, antioxidant and antibacterial activity.

Green chemistry is a modern area of research which covers synthesis of nanomaterials through useful, environmentally, economically friendly techniques and their use in different fields. The synthesis involves the formation of bimetallic nanomaterials to enhance their synergistic relationship and achieve special modulated properties. That's why bimetallic nanomaterials are extremely important and gaining interest among researchers in the field of medicinal chemistry for the treatment of various diseases. In this particular study, bimetallic nanoparticles synthesis was done by reduction procedure using leaf extract of Olea cuspidata. The phytochemicals in leaf extract act as stabilizing and capping agent in reduction of precursor's salts. The characterization of green synthesized Ag@MgO nanocomposite was done through several analytical techniques such as ultraviolet-visible (UV-vis) spectroscopy, X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), Scanning electron microscope (SEM), High resolution transmission electron microscope (HRTEM) and Zeta potential. To explore the biological potential of synthesized nanocomposite, antibacterial activities against gram negative (Escherichia coli) bacteria and gram positive (Staphylococcus aureus) has been evaluated. The photocatalytic activity in contrary to methylene blue (MB) decomposition was seen efficiently. Moreover, the antioxidant nature of green synthesized Ag@MgO nanocomposite was analyzed by destabilizing and scavenging maximum percentage (93 %) of dangerous and harmful 2, 2-diphenyl-1-picrylhydrazyl (DPPH) free radical. The best and surprising results provided the information for the presence of essential and vital components in Olea Cuspidata in the form of organic acids (Citrus Acid) aids in stabilizing the entire structure with enhanced properties. Up to the best of our knowledge, the facts and results obtained regarding the structure of Ag@MgO nanocomposite clearly illustrates the uniqueness of green chemistry and also its role in future developing multifunctional nanoparticles in the field of nanobiotechnology.