Laboratório de Bioquímica Experimental, Departamento de Bioquímica, Universidade Federal de Santa Catarina, Florianópolis, SC, Brazil. Electronic address:
Published: October 2019
AI Article Synopsis
Article Abstract
Supercritical fluid technologies offer an innovative method for food industry and drug discovery from natural sources. The aim of the study is to investigate the anti-tumor activity of piperine rich extract by supercritical fluid (SFE) from black pepper (Piper nigrum). In silico docking simulations predicted anti-tumor molecular mechanism and protein-piperine hydrophobic interactions, showing hydrogen bonds between piperine and residue Ser5 inside the ATP binding site in CDK2. Moreover, piperine interacts with peptide substrate residue Lys8 inside its binding site in Cyclin A molecule. Other predicted interaction showed piperine inside the hydrophobic groove of Bcl-xL. Confirming the docking simulation, in vitro assays with SFE (40 °C/30 MPa) showed cytotoxicity to MCF-7 cells (IC50 = 27.8 ± 6.8 μg/ml) correlated to increased apoptosis. Balb/c mice-bearing Ehrlich Ascites Carcinoma (EAC) group that received the SFE (100 mg/kg/day) showed tumor growth inhibition (60%) and increased mice survival (50%), probably related to cell cycle arrest (G2/M) and increased apoptosis. In vivo treatments with SFE increased the expression of pro-apoptotic proteins (p53 and Bax), inhibited cell cycle proteins (CDK2, Cyclin A) and anti-apoptotic protein (Bcl-xL). Thus, confirming in silico predicted inhibitory interactions. These results clearly showed promising performance of the piperine-rich fraction recovered from black pepper, drawing attention to its use as complementary therapy for cancer.
Multi-target strategy can serve as a valid treatment for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), but existing drugs most focus on a single target. Thus, multi-target drugs that bind multiple sites simultaneously need to be urgently studied. Apigenin has antiviral and anti-inflammatory properties.
Chumakov Federal Scientific Center for Research and Development of Immune-and-Biological Products of Russian Academy of Sciences (Institute of Poliomyelitis), Moscow, Russia; Institute of Translational Medicine and Biotechnology, Sechenov First Moscow State Medical University, Moscow, Russia.
The orthoflavivirus NS1 protein is a relatively understudied target for the design of broad-spectrum anti-orthoflaviviral drugs. Currently, the NS1 protein structures of tick-borne orthoflaviviruses have not been published yet, but these structures can be modelled by homology, thus generating a large amount of structural data. We performed homology modelling of the NS1 protein structures of epidemiologically significant orthoflaviviruses and analysed the possibility of using these models in ensemble docking-based virtual screening.
Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Osun State, Nigeria; College of Health Sciences, Osun State University, Osogbo, Osun State, Nigeria.
Cerebral malaria (CM) is a fatal complication of Plasmodium falciparum infection. The biological and physiological links between CM, inflammation, and inflammasome, point to the complexity of its pathology. Resistance to available and affordable drugs, worsening economic crisis, and urgent need for integration of orthodox with traditional/alternative medicine, actualized the search for sustainable pharmacotherapy.
Anxiety disorders are one of the most common mental health pathologies in the world. They require searc h and development of novel effective pharmacologically active substances. Thus, the development of new approaches to the search for anxiolytic substances by artificial intelligence methods is an important area of modern bioinformatics and pharmacology.
Currently non-protein amino acids and synthetic peptides are widely used as blocks in drug design. Many proteases are of great interest for pharmacology due to their key role in various pathologies. Bacterial collagenase (EC 3.
