In silico ADME/Pharmacokinetic and Target Prediction Studies of Ethambutol as Drug Molecule

Background: The conventional approach for the development of any pharmaceutically active molecule is a time-consuming and costly process because the synthesis is followed by laboratory tests which are then followed by long clinical trials. Hence a faster approach is desired. This article discusses Ethambutol, a frontline anti-tubercular drug that has its properties predicted by the SwissADME tool and the results would be compared with the findings published in the literature. Objective: The main objective is to study the predicted and experimental ADME properties, compare them. As well as study the predicted targets and understand the use of SwissADME for designing other drug molecules. Method: SwissADME, an online tool for ADME prediction was used along with Swiss Target Prediction to understand the targets of the drug. Further, experimental data was obtained from the available scientific literature. Results: We found certain similarities between the predicted and experimental data. However, there were some variations, depending on the testing conditions. The results are interpreted ahead in the article. Conclusion: Ethambutol’s predicted ADME properties are discussed and as per findings from results, it can be concluded that other drug molecules can be similarly predicted using these tools. Also, based on predicted data we can reformulate and prepare some different preparations of the drug.

Grafting redox-active molecules on graphene oxide through diamine linker: the length optimization for electron transfer

Redox-active molecules are grafted on graphene oxide (GO) using a two-step reaction. In the first step, GO is modified with diamine, which acts as linker for redox-active molecule. In the...

Insecticidal Triterpenes in Meliaceae: Plant Species, Molecules and Activities: Part Ⅰ (Aphanamixis-Chukrasia)

Plant-originated triterpenes are important insecticidal molecules. The research on insecticidal activity of molecules from Meliaceae plants has always received attention due to the molecules from this family showing a variety of insecticidal activities with diverse mechanisms of action. In this paper, we discuss 102 triterpenoid molecules with insecticidal activity of plants of eight genera (Aglaia, Aphanamixis, Azadirachta, Cabralea, Carapa, Cedrela, Chisocheton, and Chukrasia) in Meliaceae. In total, 19 insecticidal plant species are presented. Among these species, Azadirachta indica A. Juss is the most well-known insecticidal plant and azadirachtin is the active molecule most widely recognized and highly effective botanical insecticide. However, it is noteworthy that six species from Cedrela were reported to show insecticidal activity and deserve future study. In this paper, a total of 102 insecticidal molecules are summarized, including 96 nortriterpenes, 4 tetracyclic triterpenes, and 2 pentacyclic triterpenes. Results showed antifeedant activity, growth inhibition activity, poisonous activity, or other activities. Among them, 43 molecules from 15 plant species showed antifeedant activity against 16 insect species, 49 molecules from 14 plant species exhibited poisonous activity on 10 insect species, and 19 molecules from 11 plant species possessed growth regulatory activity on 12 insect species. Among these molecules, azadirachtins were found to be the most successful botanical insecticides. Still, other molecules possessed more than one type of obvious activity, including 7-deacetylgedunin, salannin, gedunin, azadirone, salannol, azadiradione, and methyl angolensate. Most of these molecules are only in the primary stage of study activity; their mechanism of action and structure–activity relationship warrant further study.

Physicochemical and Biological Study of 99mTc and 68Ga Radiolabelled Ciprofloxacin and Evaluation of [99mTc]Tc-CIP as Potential Diagnostic Radiopharmaceutical for Diabetic Foot Syndrome Imaging

This paper presents the application of ciprofloxacin as a biologically active molecule (vector) for delivering diagnostic radiopharmaceuticals to the sites of bacterial infection. Ciprofloxacin-based radioconjugates containing technetium-99m or gallium-68 radionuclides were synthesised, and their physicochemical (stability, lipophilicity) and biological (binding study to Staphylococcus aureus and Pseudomonas aeruginosa) properties were investigated. Both the tested radiopreparations met the requirements for radiopharmaceuticals, and technetium-99m-labelled ciprofloxacin turned out to be a good radiotracer for the tomography of diabetic foot syndrome using SPECT.

Auto-Disinfectant Acrylic Paints Functionalised with Triclosan and Isoborneol—Antibacterial Assessment

Environmental surface contamination with microorganisms is a serious concern worldwide. Triclosan and isoborneol present good antimicrobial activity. Their immobilisation to paint substrates allows for development of a material that stays effective over a longer time. In this work, we disclosed the preliminary studies to evaluate the antimicrobial activity of the active molecule after being functionalised with isocyanates for further immobilisation on the paint substrate. Overall, the newly developed non-release antimicrobial coating provides an effective way of preventing the spread of diseases and has been proven to inhibit bacterial growth and with a considerable antimicrobial activity towards S. aureus, E. coli, and K. variicola at the tested concentrations.

Synthesis and biological evaluation of some pyrazolone based Schiff base derivatives as enzymes inhibitors, antioxidant, and anticancer agents

Drugs with sufficient efficacy for use in the therapy of Alzheimer and other diseases caused by oxidative stress have not yet been produced until today despite the great efforts. Therefore, many people all over the world are experiencing serious health problems due to these diseases nowadays. In the current study, a series of pyrazolone based Schiff base derivatives (2a-e) (except 2a) as target molecules were successfully synthesized for the first time, and then structurally illuminated by using FT-IR, 1H NMR and 13C NMR. Their inhibition activities on acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and tyrosinase enzymes were extensively tested, respectively. Furthermore, the synthesized molecules were also investigated for antioxidant and anticancer activities. The potential in vitro cytotoxic activities of the title molecules were examined on HeLa cancer and 3T3 mouse normal fibroblast cell lines using MTT assay. Our results showed that 1b (IC50: 9.497 mM) and 2a (IC50: 30.49 mM) significantly decreased the proliferation of HeLa cells. On the other hand, the apoptotic effect of 1b and 2a were investigated with acridine orange/propidium iodide double staining. The apoptotic cell ratios of the molecules treated with 1b and 2a were determined as 60 and 64%, respectively. While 2b was found to be a very active molecule in antioxidant activities assays in ABTS cation radical scavenging (IC50:17.95±0.47 mM) and CUPRAC (A0.5:48.73±0.52 mM) activities, 2c had a very active molecule in AChE, BChE and tyrosinase inhibitory activities with 82.79±1.03, 91.39±1.06 and 92.60±1.80 inhibition%, respectively. Also, the target molecules (2a-e) showed better antioxidant and enzyme inhibitory activities than those of ester derivatives (1a-e).