Journal of Applied Organometallic Chemistry
Volume:4 Issue: 2, 2024 Jun

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.

The novelty of the work lies in the application of quantum computing analysis, specifically employing density functional theory (DFT) and Hartree-Fock (HF) techniques with various basis sets (aug-cc-pVQZ, 3-21G, 6-31G, 6-311G, and SDD), this work examined the structure and characteristics of naphthalene. The theoretical nature of naphthalene's structure and characteristics:  Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), band gap BG, density of state (DOS), Ultraviolet (UV), and Natural Bond Orbital (NBO) are explored. Several additional characteristics have been studied: thermochemical properties at standard temperature and pressure, and their optical properties (Optical BG with the indirect and direct transition).  The DFT/aug-cc-pVQZ basis was used with a fixed value of 4.75 eV to determine the HOMO-LUMO gap of naphthalene in this investigation. We find that the gaps of 4.71, 4.873, and 4.74 eV, respectively, in a recent density-functional theory (DFT) study that agrees with our results.

In this work, a novel series of mefenamic acid analogs were developed and synthesized with the goal of developing a lead chemical that has anti-inflammatory efficacy and avoids the adverse effects of NSAIDs. Molecular docking analysis was performed by recruiting the ligands, COX-1 and COX-2 to identify the best-fitted molecule using AutoDock software. Afterwards, the compounds were synthesized and analyzed. To assess the drug's efficacy, the compounds were subjected to in vivo analgesic and anti-inflammatory experiments. Most of synthesized ligands have greater binding free energy than mefenamic acid on COX-1. When compared to the positive control, the compounds 2-(2,3-dimethylphenylamino)-N-(2-(3,5-di-tert-butyl-4-hydroxyphenyl)-4-oxothiazolidin-3-yl) benzamide, 2-(2,3-dimethylphenylamino)-N-(2-(4-fluorophenyl)-4-oxothiazolidin-3-yl)benzamide, 2-(2, 3-dimethylphenylamino)-N-(4-oxo-2-p-tolylthiazolidin-3-yl) benzamide and 2-(2,3-dimethylphenylamino)-N-(2-(4-chlorophenyl)-4-oxothiazolidin-3-yl) benzamide, 2-(2,3-dimethylphenylamino)-N-(2-(4-nitrophenyl)-4-oxothiazolidin-3-yl)benzamide demonstrated a larger or comparable proportion of analgesic and anti-inflammatory action respectively. Furthermore, the selected compounds “2-(2,3-dimethylphenylamino)-N-(2-(3,5-di-tert-butyl-4-hydroxyphenyl)-4-oxothiazolidin-3-yl) benzamide”, and “2-(2,3-dimethylphenylamino)-N-(4-oxo-2-p-tolylthiazolidin-3-yl) benzamide” seemed to have the least ulcerogenic activity. These findings show that some of the newly created mefenamic acid analogs may be selected as lead compounds due to their significant biological properties without ulcerogenic activity.

The extensive use of silicon carbide in many fields such as in abrasives, structural materials, refractories, electronic components, and nuclear reactors amongst others demands for an innovative, cheaper, and an environmentally friendly approach for its synthesis. The aim of the study was to use coffee husk wastes as silica and carbon sources in SiC synthesis. This was done via carbothermal reduction synthetic route using the extracted silica and biochar materials at a temperature of 300 oC for 12 hours. The silica, biochar, and SiC composites were characterized using XRF, FT-IR, XRD, SEM, and EDX. The results for silica showed spherical-shaped granules with Si and O components. The biochar showed a highly amorphous carbon structure with silica and carbon contents. The FT-IR, SEM, and EDX results revealed macron sized SiC composites with Si (59.3 %) and C (28.7 %) components. This cheaper and greener approach makes coffee husk wastes a novel material for the synthesis of highly pure Silicon Carbide (SiC) composites for application in various industrial fields.

Chemotherapy for cancer frequently uses organometallic compounds containing platinum, such as oxaliplatin, carboplatin, and cisplatin. They are effective against rapidly dividing cancer cells because they form DNA adducts that cause DNA damage and cell death. They work against rapidly dividing cancer cells because of their mechanism of action, which involves the formation of covalent DNA adducts that obstruct DNA replication and transcription. It is true that cisplatin, carboplatin, and oxaliplatin three platinum containing organometallic compounds, are frequently utilized in cancer chemotherapy. These substances belong to a group of medications called platinum-based chemotherapeutics, and they have been used to treat a number of cancer types. Covalent DNA adducts are formed by oxaliplatin, carboplatin, and cisplatin to produce their anticancer effects. These substances contain platinum atoms that attach to purine bases in DNA to create intrastrain and interstream cross-links. These cross-links damage DNA and cause cell death by interfering with transcription and DNA replication. Platinum-containing compounds are extremely cytotoxic, especially to rapidly dividing cancer cells, because they can cause damage to DNA. The discovery and application of organometallic compounds containing platinum mark a critical advancement in the cancer treatment, and these compounds are still essential parts of chemotherapy regimens. Ongoing research endeavors to ascertain novel compounds based on platinum or substitute metals that exhibit enhanced effectiveness and diminished adverse reactions. These substances are well-known for their capacity to cause DNA damage in quickly proliferating cells, which can result in cell cycle arrest and eventual cell death. Although these conventional platinum drugs have demonstrated efficacy in treating a range of cancers, side effects and resistance development are linked to them. The dynamic field of research aims to improve the overall effectiveness and tolerability of chemotherapy by searching for new anticancer agents. New compounds with improved properties will probably continue to surface as our knowledge of cancer biology and drug development methods grows, which will help cancer treatment approaches to evolve.

In the present protocol, we have developed a new and competent route for the development of benzimidazole staring with the aromatic diamine with differently substituted benzaldehyde in presence of catalyst Pentafluorophenylammonium triflate (PFPAT) at room temperature. The synthesized compound was further purified by recrystallisation with hot ethyl alcohol. The protocol works effectively for the benzimidazole synthesis and produces good yield. The incorporated method is environmental friendly, requires very less energy and catalyst can be good at activity even after 2-cycle run. The synthesized compounds were characterized by several analytical tools. The key advantages of this method are simple process, trouble-free work up procedure, and easy isolation of catalyst at the end of the reaction.