The study aims to evaluate the potency of two hundred natural antiviral phytocompounds against the active site of the Severe Acquired Respiratory Syndrome-Coronavirus À 2 (SARS-CoV-2) Main-Protease (M pro) using AutoDock 4.2.6. The three-dimensional crystal structure of the M pro (PDB Id: 6LU7) was retrieved from the Protein Data Bank (PDB), the active site was predicted using MetaPocket 2.0. Food and Drug Administration (FDA) approved viral protease inhibitors were used as standards for comparison of results. The compounds theaflavin-3-3'-digallate, rutin, hypericin, robustaflavone, and (-)-solenolide A with respective binding energy of À12.41 (Ki ¼ 794.96 pM); À11.33 (Ki ¼ 4.98 nM); À11.17 (Ki ¼ 6.54 nM); À10.92 (Ki ¼ 9.85 nM); and À10.82 kcal/mol (Ki ¼ 11.88 nM) were ranked top as Coronavirus Disease À 2019 (COVID-19) M pro inhibitors. The interacting amino acid residues were visualized using Discovery Studio 3.5 to elucidate the 2-dimensional and 3-dimensional interactions. The study was validated by i) re-docking the N3-peptide inhibitor-M pro and superimposing them onto co-crystallized complex and ii) docking decoy ligands to M pro. The ligands that showed low binding energy were further predicted for and pharmacokinetic properties and Lipinski's rule of 5 and the results are tabulated and discussed. Molecular dynamics simulations were performed for 50 ns for those compounds using the Desmond package, Schr€ odinger to assess the conformational stability and fluctuations of protein-ligand complexes during the simulation. Thus, the natural compounds could act as a lead for the COVID-19 regimen after in-vitro and in-vivo clinical trials.

Cancer is one of the deadliest diseases of this century. Tedious and painful radiation therapy and chemotherapy are administered using many drugs including antitumor antibiotics, which cause a lot of side effects. As an alternate, DNA nanorobots serve as a potential cancer treatment technique which is very much safer than other therapies and acts specifically as well. DNA nanobots are said to set a new milestone in the development of medical studies. The primary objective of this bot is to target and eliminate cancer cells from the human body. These bots are made of a single strand of DNA folded into the desired shape. The bots will have two states -an "off" position, where the clamshells are closed tightly to bypass healthy cells without any damage and an "on" position, where the clamshell opens up to expose cancerous cells to the drug so that the drug can do its job to eliminate the cancer cell. This novel idea will be actively used within the public when it passes its first human trial. In this review, we focus on eliminating cancer cells. Since the bot can be programmed and is capable enough to carry a payload, it can also be used to cure any other diseases as a secondary target. Creation of nanobots has been under progress already and may come within the public after an estimated time of 5 years.

Chronic lymphocytic leukemia cancer is a deadly one which affects the bone marrow from making it to produce more amounts of white blood cells in the humans. This disease can be treated either by radiation therapy, bone marrow transplantation, chemotherapy, or immunotherapy. In radiation therapy, the ionizing radiation is used toward the tumor cells, but the main drawback is the radiation may affect the normal cells as well. To overcome this drawback, immunotherapy chimeric antigen receptor (CAR) is used. These CAR cells will target only the antigen of the tumor cells and not damage the normal cells in the body. In this therapy, the T-cells are taken either from the patients or a healthy donor and are engineered to express the CARs which are called as CAR-T-cells. When these CAR-T-cells come in contact with the antigen present on the surface of the tumor cells, they will get activated and become toxic to the tumor cells. This new class of therapy is having a great prospect in cancer immunotherapy.

Objectives: In this study, we have focused on discovering the leads for the enzyme targets of infectious disease tuberculosis. We employed computeraided drug design docking tool, to discover new leads for Mycobacterium tuberculosis (MTB).Methods: Five compounds were synthesized and they are made to dock into the active site of the enzyme; retrieved from protein data bank. Results:The docking studies and structure-activity relationship reveals that the compound 2'-chloro-4-methoxy-3nitro benzilic acid after three different docking strategies reveals that the score was found to be higher compared with others(−5.568 kcal/mol). Conclusion:On the closer analysis of this molecule, the molecule showed stacking interaction and the compound has also found to be surrounded by non-polar amino acids, which makes this molecule potent toward antibacterial drug discovery.

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The chemistry of chalcone has been recognized as a significant field of study. Chalcone serve as to prepare starting materials for the synthesis of various heterocyclic compounds. From the backbone of reported literature, we have developed an alternative heterogeneous and simple catalytic system for the synthesis of chalcones via the oxidative condensation of benzyl alcohol with substituted acetophenone using metal nitrate supported HY-Zeolite as a catalyst. 30 mol% CAN supported HY-zeolite has been efficiently used as a catalyst for the oxidative condensation reaction of benzyl alcohol with substituted acetophenones in the presence of hydrogen peroxide as an oxidant in toluene to afford the corresponding chalcones in good to moderate yields. Docking studies were carried out for the synthesized compounds towards the protein Lysine aminotransferase using the software.

Objectives:The antioxidant activity of the synthesized compounds along with the standard compound for comparison is reported. There is comparison of binding analysis and the ligand interaction of the compound. Methods:The protein crystal structure complexed with 4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine inhibitor was selected from Protein Data Bank (5FVP) for our study. Results:The docking studies and structure-activity relationship reveals that the compound 2'-chloro-4-methoxy-3nitro benzilic acid after three different docking strategies reveals that the score was found to be higher compared with others. Conclusion:Based on the in vitro antioxidant results, the compounds synthesized were investigated for the molecular docking study to identify the amino acid interactions in the active site pocket of nitric oxide synthase enzyme. Based on the docking score results, all the compounds were oriented toward the active site pocket occupied by the cocrystallized ligand.

The enzyme protein tyrosine phosphatase (PTP) is responsible for the regulation of cellular functions including cell growth, replication, and signal transduction. Dysregulation of this enzyme leads to various diseases including Type II diabetes and cancers as well. The PTP enzyme functions as a promising drug target for these diseases, leading to new innovations in developing new drug targets in the field of clinical studies and pharmacology. The PTP is considered as the next generation drug targets. The protein tyrosine drug targets can be targeted to cure the diseases caused due to its dysregulations. However, due to its complex structure and highly conserved active sites are the major challenges which block this strategy. Moreover, two enzyme proteins PTP A and PTP B of PTP enzyme family are essential for the survival of Mycobacterium in host macrophages and cause infection resulting in chronic tuberculosis. The novel drug-like properties of L335-M34 and L01Z08 compounds are selective inhibitors of this enzyme responsible for the tuberculosis virulence in mammals. Some of the commercial inhibitors such as ertiprotafib, arylbenzonaphthofurans, and arylbenzonaphthothiophenes have also proven to inhibit the enzyme’s virulence. This review summarizes the latest innovations to lead a map for developing new innovative drugs against the various classes of target enzymes of tyrosine phosphatase.