جستجوی مقالات مرتبط با کلیدواژه "in silico approach" در نشریات گروه "شیمی"

Serotonin analgesics from banana (Musa paradisiaca) fruit have been investigated to determine potential interactions with serotonin 1 b (5-HT1b) receptors at the molecular level. The study utilized an in silico approach to predict the interaction between serotonin analgesics and receptor proteins. The research method involved the use of Pymol, MOE 2015, Discovery Studio, and Lipinski Rule software. The use of Pymol and MOE was used for visualization of the molecular structures of serotonin analgesics and receptor proteins. Discovery Studio was used to analyze the interaction between serotonin analgesic and receptor protein, which revealed the presence of binding between the two with Binding Affinity of -5.1297 and -11.1061 and RMSD of 1.7373 and 3.7057. In addition, analysis by Lipinski Rule revealed the molecular characteristics of the serotonin analgesic, including a mass of 196, no hydrogen bond donor, two hydrogen bond acceptors, a log P of 3.023, and a molar reactivity of 56.390. These results demonstrate the analgesic potential of serotonin in interacting with serotonin 1 b (5-HT1b) receptors, which may form the basis for further research in drug development related to serotonin-based pain treatment.

Hepatitis C virus (HCV) infection promotes death rates worldwide. As a result, there is a constant need to improve current HCV therapy and produce new drugs. The NS3/A4 enzyme plays a critical role in the HCV entire lifespan and proliferation. Consequently, inhibitors of the HCV NS3/A4 enzyme are a great spot to start exploring new drug candidates. In this study, the high throughput in silico screening of the Pubchem database was used to analyze a set of ketoamides as HCV NS3/A4 enzyme inhibitors to find a novel potential drug as a lead candidate. To Voxilaprevir as a reference medicine, our findings revealed that three HCV NS3/A4 protease inhibitors (Pubchem CID: 44158040, 44158107, and 11479303) were identified as the best drugs for blocking hepatitis C virus NS3/A4 protease. The QSAR was performed to study the relationships between the structural features of the targets and their binding affinity by developing statistical models. The reported compounds had a higher binding affinity for the target receptor than Voxilaprevir, the reference drug. This study could be important in understanding the physicochemical and binding affinity of HCV NS3/A4 inhibitors in order to find new and improved HCV antiviral drugs.