C-C chemokine receptor type 5 (CCR5) is a member of the G protein-coupled receptor. CCR5 and its interaction with chemokine ligands have been crucial for understanding and tackling human immunodeficiency virus (HIV)-1 entry into target cells. In recent years, the change in CCR5 expression has been related to the progression of different cancer types. Patients treated with the CCR5 ligand, maraviroc (MVC), showed a deceleration in tumor development especially for metastatic colorectal cancer. Based on the crystal structure of CCR5, we herein describe a multistage virtual screening protocol including pharmacophore screening, molecular docking, and protein-ligand interaction fingerprint (PLIF) postdocking filtration for discovery of novel CCR5 ligands. The applied virtual screening protocol led to the identification of four hits with binding modes showing access to the major and minor pockets of the MVC binding site. Compounds 2-4 showed a decrease in cellular proliferation upon testing on the metastatic colorectal cancer cell line, SW620, displaying 12, 16, and 4 times higher potency compared to MVC, respectively. Compound 3 induced apoptosis by arresting cells in the G0/G1 phase of the cell cycle similar to MVC. Further in vitro assays showed compound 3 drastically decreasing the CCR5 expression and cellular migration 48 h post treatment, indicating its ability to inhibit metastatic activity in SW620 cells. The discovered hits represent potential leads for the development of novel classes of anticolorectal cancer agents targeting CCR5.The efficient catalysis of the hydrogenation of 5-hydroxymethylfurfural (HMF) to 2,5-dimethylfuran (DMF) over non noble-metal catalysts has received great attention in recent years. However, the reaction usually requires harsh conditions, such as high reaction temperature and excessively long reaction time, which limits the application of the non noble-metal catalysts. In this work, a bimetallic Co x -Cu@C catalyst was prepared via the pyrolysis of MOFs, and an 85% DMF yield was achieved under a reaction temperature and time of 160 °C and 3 h, respectively. https://www.selleckchem.com/products/tiragolumab-anti-tigit.html The results of X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), energy-dispersive X-ray spectroscopy (EDX) mapping, and other characterization techniques showed that the synthesis method in this paper realized the in situ loading of cobalt into the copper catalyst. The reaction mechanism studies revealed that the cobalt doping effectively enhanced the hydrogenation activity of the copper-based catalyst on the C-O bond at a low temperature. Moreover, the bimetallic Co x -Cu@C catalyst exhibited superior reusability without any loss in the activity when subjected to five testing rounds.Toxicity studies are necessary for the development of a new drug. Naphthalene is a bicyclic molecule and is easy to derivatize. In our previous study, a derivative of naphthalene (4-phenyl,3,4-dihydrobenzoquinoline-2(H)one) was synthesized and reported its in vitro activity on different enzymes. This study was a probe to investigate the toxicity potential of that compound (SF3). Acute oral (425), subacute (407), and teratogenicity (414) studies were planned according to their respective guidelines given by organization of economic cooperation and development (OECD). Acute oral, subacute, and teratogenicity studies were carried out on 2000, 5-40, and 40 mg/kg doses. Blood samples were collected for hematological and biochemical analyses. Vital organs were excised for oxidative stress (superoxide dismutase, catalase, glutathione, and malondialdehyde) and histopathological analysis. LD 50 of SF3 was higher than 2000 mg/kg. In acute and subacute studies, levels of alkaline phosphates and aspartate transaminase were increased. Teratogenicity showed no resorptions, no skeletal or soft tissue abnormalities, and no cleft pallet. Oxidative stress biomarkers were close to the normal, and no increase in the malondialdehyde level was seen. Histopathological studies revealed normal tissue architecture of the selected organs, except kidney, in acute oral and subacute toxicity studies at 40 mg/kg. The study concluded that SF3 is safer if used as a drug.The Chikungunya virus (CHIKV) is an arbovirus belonging to the genus Alphavirus of the Togaviridae family. CHIKV is transmitted by the mosquitoes and causes Chikungunya fever. CHIKV outbreaks have occurred in Africa, Asia, Europe, and the countries of Indian and Pacific Oceans. In 2013, CHIKV cases were registered for the first time in the Americas on the Caribbean islands. There is currently no vaccine to prevent or medicines to treat CHIKV infection. The CHIKV nonstructural protease (nsP2) is a promising potential target for the development of drugs against CHIKV infection because this protein is one of the key components of the viral replication complex and is involved in multiple steps of virus infection. In this work, novel analogues of the potential CHIKV nsP2 protease inhibitor, first reported by Das et al. in 2016, were identified using molecular modeling methods, synthesized, and evaluated in vitro. The optimization of the structure of the inhibitor allowed to increase the antiviral activity of the compound 2-10 times. The possible mechanism of action of the identified potential inhibitors of the CHIKV nsP2 protease was studied in detail using molecular dynamics (MD) simulations. According to the MD results, the most probable mechanism of action is the blocking of conformational changes in the nsP2 protease required for substrate recognition and binding.For particles that escape from electrostatic precipitators (ESPs), inertial recapture is used to improve the efficiency of dust removal. A rod-grid inertial separator was designed. The electrostatic and fluid flow particle tracking modules were selected in the model established by the COMSOL software, and the dust removal efficiency of the proposed dust separator was evaluated. When the flue gas velocity was 20 m·s-1, the diameter of the round rod was 8 mm, and the spacing of the pipes was 15 mm, the removal efficiency of PM2.5 and PM10 reached 27.8 and 84.6%, respectively. Experiments were performed under laboratory conditions and actual working conditions in a coal-fired power plant flue. Results showed that an inertial separator can achieve more than 60% efficiency in recapturing fly ashes that have escaped from ESPs. It can effectively remove fine particles and aerosol pollutants represented by PM2.5 and PM10.