Molecular Drug Design, Synthesis and Antibacterial study of Novel 4-Oxothiazolidin-3-yl Derivatives

2022

Pharm Educ

Background: One of the essential goals of pharmacy education is to extend professional learning to pharmacists, pharmacy students and educators. Medicinal chemistry is a major component of this professional learning. Nowadays, computer-aided drug design (CADD) is considered a cornerstone in drug discovery platforms. However, this computational drug design is not crystal-clear to pharmacy students and pharmacists. In this study, a molecular docking process was established to advance pharmaceutical education in the medicinal chemistry field. Method: CADD is available in the syllabus of Iraqi pharmacy schools however the software packages are not available for the students to practice the docking process. Five different compounds were designed and docked by employing the Genetic Optimisation of Ligand Docking (GOLD) software and the scores were recorded. Results: Pharmacy students would use this exemplified docking to enhance their understanding of the medicinal chemistry module. Conclusion: This educational docking study was successfully performed to advance the pharmacy education.

Section: Gani and Al-obaidimentioning

confidence: 99%

Molecular docking studies of tyrosine kinase inhibitors: Exemplified protocol to advance pharmaceutical education in medicinal chemistry

2022

Pharm Educ

“…ADME studies are used to examine designed compounds (Ismaeel et al, 2020;Salih and Salih, 2020;Muhsin et al, 2021). ADMETlab 2 (Xiong et al, 2021) and Swiss Tools (Daina et al, 2017) were used to assess the pharmacokinetic and physicochemical characteristics and also to determine the toxicological profile of all ligands (A, B, and C).…”

Section: Adme Protocolsmentioning

confidence: 99%

MgO NPs catalyzed the synthesis of novel pyridin-3-yl-pyrimidin-2-yl-aminophenyl-amide derivatives and evaluation of pharmacokinetic profiles and biological activity

2023

Front. Mater.

In this study, novel pyridin-3-yl-pyrimidin-2-yl-aminophenyl-amide derivatives using two methods, namely, using trimethylamine as a classical method and using magnesium oxide nanoparticles, were synthesized. Biological activities of the derivatives such as inhibitors of receptor tyrosine kinase, pharmacokinetics profiles, anticancer activity against lung cancer, antibacterial and antifungal activity against specialized aquatic bacterial species, Gram-positive and Gram-negative species, and fungal species, and antioxidant activity were evaluated. The structures of synthetic derivatives were confirmed using FT-IR, 1H-NMR, and 13C-NMR spectra and elemental analysis. The results showed that these compounds possess more cytotoxic activity than the reference drug (i.e., imatinib). Furthermore, compound IIB gives ten-fold lower IC50 values (0.229 μM) than imatinib (2.479 μM) when tested against (A549) lung cancer cell lines employing MTT assay. To investigate antibacterial and antifungal activities, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and minimum fungicidal concentration (MFC) parameters were evaluated, and derivative IIC showed the highest activity (MIC 16–128 μg/mL), which can be attributed to its structure. In addition, the antibacterial and antifungal properties of the derivatives were higher than some drugs. The antioxidant property of the derivatives was studied by using the DPPH (2,2-diphenylpicrylhydrazyl) method, and the results showed that the evaluated IC50 value was close to the IC50 value of ascorbic acid (4.45–4.83 μg/mL).

“…A novel compound should study the ADME assay to determine if these compounds are safe for more development. (Muhsin et al, 2021), (Ismaeel et al, 2020), (Salih & Salih, 2020). Physicochemical properties for two compounds were determined by using software Swiss site (Daina et al, 2017) with ADMET lab 2 (Xiong et al, 2021) servers, an important parameter illustrated below in table2.…”

Section: Adme-tox Studymentioning

confidence: 99%

Synthesis, characterization, and pharmacological evaluation of new imatinib analogues as antiproliferative agents

2022

ijhs

Cancer is the second cause of death after the cardiovascular disease. There are many target receptors for a drug that acts as an anticancer. One of these targets is the tyrosine kinase which is considered one of the most platforms for cancer therapeutics in the recent years. For instance, imatinib is known as a prototype that acts by inhibiting tyrosine kinase receptors. Nevertheless, after one year of receiving imatinib, many patients developed resistance to treatment. Hence, there is an unmet necessity to develop new compounds in an attempt to tackle the resistance issues. In the current work, new imatinib analogues were synthesized with approved attributes. The structures were characterized and confirmed by spectral tools (FTIR,1HNMR, and 13CNMR). Furthermore, the physicochemical properties were acquired with variant reliable techniques (melting point by DSC, Retention factor by TLC, and material description alongside the physical appearance). Moreover, the cytotoxicity of the compound against human lung cancer cell line (A549) was investigated by viability test with an MTT reagent. As a result, compound IIX possesses IC50 =0.623 µM which is three-fold more potent than the reference drug, imatinib (IC50=2.479 µM).