https://scialert.net Current Research in Chemistry en-us Science Alert Wed, 10 Jun 2026 18:11:57 +0200 Wed, 10 Jun 2026 18:14:14 +0200 RssPublisher 0.2.0 beta https://scialert.net/images/logo.gif https://scialert.net 41 233 Current Research in Chemistry 3D QSAR Studies of 3, 16 and 17 Position Modifications in Steroidal Derivatives for CNS Anticancer Activity Background and Objective: The role of steroids in cancer is well established in reducing inflammation, immune response and sickness while undergoing chemotherapy and improving appetite. However, these steroidal agents have been seldom tested as direct inhibitors for the enzymes associated with cancer. This study was undertaken to establish a 3D QSAR model of 16-(substituted) dehydroepiandrosterone derivatives, which can help in designing novel compounds in the series. Materials and Methods: For this study, some novel steroidal derivatives exhibiting CNS anti-cancer activity were taken and tried to understand their SAR and quantify it using 3D QSAR to know the requirement for future development in the area. About 56 novels 16-(substituted) dehydroepiandrosterone derivatives which were previously synthesized in our lab and evaluated for CNS anticancer activity were taken for this study. After energy minimization, these compounds were aligned over each other to determine the pharmacophore and then subjected to CoMFA analysis. Results: Eight CoMFA models were generated, the most optimum model was the one with r² = 0.892, q² = 0.02 and the lowest STD deviation error correction. The introduction of electropositive groups at positions 11 and 14 and electro negative groups at positions 3 and 16 in the steroidal ring can lead to potentially active compounds. Conclusion: The 3D CoMFA model generated gave us an insight that the introduction of electropositive groups at positions 11 and 14 and electro-negative groups at positions 3 and 16 in the steroidal ring will give us compounds with better CNS anticancer activity.]]> https://scialert.net/abstract/?doi=crc.2023.1.4 10 June, 2026 Inhibiting Effect of Medical Compounds for SARS-CoV-2 and Secretory Phospholipase A2 Background and Objective: New research about COVID-19 disease is emerging every day. The sPLA2 group IIA (sPLA2-IIA) enzyme, produced for the metabolic elimination of this virus is detected in the blood of COVID-19 patients. An excessive amount in the body will lead to multi-organ failure. The aim of this study was to investigate the inhibitory effect of the main natural active compounds found in medicinal plants on the sPLA2 group IIA (sPLA2-IIA) enzyme, COVID-19 and ACE2. Materials and Methods: The inhibition effects of active compounds (thymol, carvacrol, piperine, cucurbitacin-E and cucurbitacin-I) in some herbal products (oregano, black pepper and Ecballium elaterium L.) used medicinally in daily life on COVID-19 virus, ACE2-linked SARS-CoV-2 spike receptor and sPLA2 group IIA (sPLA2-IIA) enzyme will be calculated by using chemical calculation method and computational theoretical methods. Results: According to the data obtained from the docking energy scores of the chemical calculation method of piperine, one of the natural active substances investigated, it is seen that its inhibitory effect is quite good compared to other active compounds. It is understood that the natural active compounds determined as ligands here are quite effective on both SARS-CoV-2 and sPLA2 group IIA (sPLA2-IIA), according to the data obtained by the chemical calculation method. Conclusion: The data obtained in this study is of great importance in terms of guiding experimental studies. It will guide the experimental and clinical studies to be carried out in this field by preventing the loss of time and material.]]> https://scialert.net/abstract/?doi=crc.2023.5.8 10 June, 2026