In Vitro Antioxidant and Antifungal Activities of Extracts from Ocimum basilicum Leaves Validated by Molecular Docking and ADMET Analysis.

The aim of study is to investigate the various mechanism-based antioxidant and anti-fungal properties of a hydroalcoholic extract of Ocimum basilicum L leaves. Additionally, conduct molecular docking to simultaneously validate in vitro activities. Also, perform ADMET analysis to know pharmacokinetic properties and its toxicity for its safety. Prior extract's qualitative analysis has been performed to identify the bioactive compounds by phytochemical tests and GC-MS analysis. Different mechanism-based in vitro antioxidant methods are studied; in different methods, different IC50 values have come, which revealed the extract's antioxidant potentials. The antifungal potential of the extract has been observed by performing a modified poison food assay and a time-killing curve assay. In silico analysis with the human peroxiredoxin 5 enzyme (PDB ID: 1HD2) and secreted aspartic proteinase (PDB ID: 2QZX), which predict extract biological activity, has shown promising results of Ocimum basilicum L extract. In silico findings confirm the in vitro experimental outcome of the extract. The different IC50 values of extracts in different mechanisms indicate their therapeutic potential, and that encourages further research in formulation development. The time-killing assay method gives information about a dynamic interaction between extract and microbial strain. Concentration-dependent antifungal studies have significance in formulation development for dose determination.

Molecular Docking and ADMET Analysis Strategy-Based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene.

BACKGROUND: The purpose of this research is to develop an analytical method and validate it according to ICH guidelines for the estimation of Toremifene by RP-HPLC-PDA with molecular docking and ADMET analysis. From molecular docking, it came to know the receptor affinity specifically to estrogen receptors (ERα and ERß), which are responsible for cancer therapy. ADMET analyses secure its therapeutic potential as well safety of the drug. METHODS: An isocratic method has developed by RP-HPLC-PDA (AGILENT 1100) with symmetry of 100 mm x 4.6 mm x 5 µm particle size C18 column and optimise mobile phase is methanol: 0.1% OPA (orthophosphoric acid) water ratio of 43:57% v/v. Under different conditions like acidic, alkaline, oxidative, and neutral environments, toremifene was tested for degradation. RESULTS: The developed method is validated in accordance with ICH guidelines. A calibration curve with an r2 value of 0.9987 has been prepared across the range of 10 to 50 µg/ml with five standard dilutions. The retention time of the drug is 5.575 minutes. The validation results are system suitability (%RSD-0.76), inter-day precision (%RSD 0.14-0.29), intraday precision (%RSD 0.08-0.34), accuracy (%RSD 0.16-0.96), and robustness (%RSD 0.16-0.35). In different intended conditions, four peaks are in 1 N HCl, two peaks in 1 N NaOH, three peaks in 10% H2O2 (1hr), and one peak in neutral. CONCLUSION: Toremifene, a Selective Estrogen Receptor Modulator (SERM), Drug pharmacokinetic properties and receptor binding affinity results are helpful in designing the analytical method. Developing the RP-HPLC-PDA method is found to be novel, simple and precise. It could be used for testing toremifene in bulk and pharmaceutical tablet dosage forms in quality control, as well as stability tests.

A Brief Review on Recent Developments in Diels-Alder Reactions.

The [4+2] Diels-Alder cycloaddition has been widely used for the synthesis of six-mem-ber scaffolds. In recent years, there have been significant developments in this area, including the discovery and design of novel dienes and dienophiles with improved reactivity and selectivity. These new building blocks can be used to develop diverse molecular structures with functional group compatibility. Additionally, there is the use of catalytic systems and metal-mediated reactions to enable asymmetric [4+2] cycloadditions, resulting in enantiomerically enriched products. Over-all, recent studies related to [4+2] Diels-Alder cycloaddition using numerous dienes, dienophiles, and catalysts in different reaction conditions have significantly improved the efficiency, selectivity, and versatility of the reaction, making it an increasingly important tool in the synthesis of complex organic molecules as presented in this review. These advancements offer exciting possibilities for the development of new methods and reagents for the construction of six-membered rings and the synthesis of bioactive compounds.

Natural Alternatives to Non-biodegradable Polymers in 3D Printing of Pharmaceuticals.

BACKGROUND: Due to potential toxicity, non-biodegradable polymers used in 3D (3-dimensional) printing of drugs could be dangerous for patient safety and the environment. OBJECTIVE: This review aims to investigate the toxicity of non-biodegradable polymers and investigate the use of natural materials as an alternative in 3D printing medicines. The study evaluates the dangers connected to 3D printing. METHODS: A review of the literature on various 3D printing processes, such as inkjet printing, fused filament manufacturing, and extrusion-related 3DP systems, was done for this study. Also, the use of cellulose derivatives and natural materials in 3D printing and their potential as active excipients was proposed. RESULTS: The review identified potential toxicity risks linked to non-biodegradable polymers used in drug 3D printing. As a potential fix for this issue, the use of natural materials with improved mechanical and thermal properties was explored. The use of cellulose derivatives as an alternative to non-biodegradable polymers in 3D printing pharmaceuticals was also investigated in the study. CONCLUSION: This study emphasises the significance of evaluating the risks connected to drug 3D printing and recommends using natural materials as an alternative to non-biodegradable polymers. More study is required to create secure and reliable 3D printing processes for pharmaceuticals.

Recent advances of benzimidazole as anticancer agents.

Cancer is the second leading cause of death globally, with 9.6 million deaths yearly. As a life-threatening disease, it necessitates the emergence of new therapies. Resistance to current chemotherapies drives scientists to develop new medications that will eventually be accessible. Because heterocycles are so common in biological substances, compounds play a big part in the variety of medications that have been developed. The "Master Key" is the benzimidazole nucleus, which consists of a six-membered benzene ring fused with a five-membered imidazole/imidazoline ring, which is an azapyrrole. One of the five-membered aromatic nitrogen heterocycles identified in American therapies that have been approved by the Food and Drug Administration (FDA). Our results show that benzimidazole's broad therapeutic spectrum is due to its structural isosteres with purine, which improves hydrogen bonding, electrostatic interactions with topoisomerase complexes, intercalation with DNA, and other functions. It also enhances protein and nucleic acid inhibition, tubulin microtubule degeneration, apoptosis, DNA fragmentation, and other functions. Additionally, readers for designing the more recent benzimidazole analogues as prospective cancer treatments.