In Silico studies of 4-Anilino Quinazoline derivatives as Anti-tubercular Agents

Abstract

Inh A, the Enoyl Acyl Carrier protein Reductase from Mycobacterium tuberculosis is one of the pivotal enzyme involved in the mycobacterial fatty acid elongation cycle and has been considered as an important target for anti-tubercular screening. Inhibition of Inh A affects the biosynthesis of the mycolic acids, which are the central constituents of the mycobacterial cell wall. In the present research work, 4-anilino quinazoline derivatives were designed based on the quinazoline based drugs by means of lipophilic insertion and Fragment replacement. The designed compounds were synthesized, and molecular docking studies were performed on the human pathogenic bacterial enzyme InhA from its parent domain Mycobacterium Tuberculosis. Molecular docking study revealed that compounds SMOQ2, SNAQ3, 4AAQ7, 2AP9, PABAQ10 were found to possess good binding affinity towards the target InhA. With reference to the binding energy obtained from molecular docking study, five compounds were subjected to in vitro anti-tubercular activity against M. tuberculosis H37Rv and I2487 (Resistant strain) using BACTEC MGIT method. Compound SMOQ2 and 4AAQ7 showed sensitivity in both H37Rv (Sensitive strain) and I2487 (Resistant strain) at the concentration of 250, 500, 1000 and 1500 mcg/mL. In silico Pharmacokinetic predictions of the synthesized compounds were determined using SwissADME online web tool. All the synthesized compounds obeyed the Lipinski's rule of five properties.

Extraction and Characterization of Bioactive Compounds from Diverse Marine Microalgae and Their Potential Antioxidant Activities

“…and Dunaliella sp . (0.34 mg GAE/g and 0.17 mg GAE/g, respectively) [11] . This discrepancy may be attributed to the choice of extraction solvent, as the ethanol‐water cosolvent (7 : 3, v / v ) employed has been demonstrated to be superior in terms of solvent efficiency and component fractionation when compared to hexane, pure ethanol, methanol and water [12] .…”

“…(0.34 mg GAE/g and 0.17 mg GAE/g, respectively). [11] This discrepancy may be attributed to the choice of extraction solvent, as the ethanol-water cosolvent (7 : 3, v/v) employed has been demonstrated to be superior in terms of solvent efficiency and component fractionation when compared to hexane, pure ethanol, methanol and water. [12] Additionally, environment factors, such as geographic location and climate conditions, [13] can influence the production of phytochemicals, including phenolic compounds.…”

Effect of micronutrient iron on bioactive compounds isolated from cryptophytes

“…Additionally, unlike our study showing antioxidant activity of different algal compounds, other published studies have only evaluated the total antioxidant activity. The highest total antioxidant activities measured in microalgae are for the marine diatom Navicula clavata and the green microalgae Chlorella marina and Dunaliella salina, which have shown total antioxidant activity of ~0.6, 1.0, and 0.9 mg EAA g -1 dry weight, respectively (Hemalatha et al, 2013). A study by Haoujar et al, 2022 showed total antioxidant capacity of ~0.40 mg EAA g -1 dry weight for the green microalgae Nannochloropsis gaditana and Tetraselmis suecica and for the marine diatom Phaeodactylum tricornutum.…”

Justification of the use of non-traditional vegetable raw materials in the technology of boiled sausage products for herodietical purposes

“…Найголовнішою особливістю хімічного складу морських водоростей є вміст йоду (Teas et al,2004) як важливого мікроелемента, необхідного для синтезу гормонів щитоподібної залози, тироксину і трийодтироніну. Гормони щитоподібної залози регулюють широкий спектр клітинних і фізіологічних функцій, таких як нормальний ріст і розвиток, нервова диференціація і регуляція метаболізму (Parthiban et al, 2013).…”