Combinatorial Chemistry & High Throughput Screening - Volume 21, Issue 5, 2018

Aim and Objective: Adverse drug reactions (ADRs) present a major burden for patients and the healthcare industry. Various computational methods have been developed to predict ADRs for drug molecules. However, many of these methods require experimental or surveillance data and cannot be used when only structural information is available. Materials and Methods: We collected 1,231 small molecule drugs and 600 human Read More

Aim and Objective: Chromene derivatives are privileged heterocyclic systems that exhibit various types of biological properties such as antioxidant, anticancer, antimicrobial, hypotensive, and local anesthetic. Cadmium sulfide nanoparticles (CdS NPs) as an efficient heterogeneous catalyst is used in various organic transformations because of its certain unique and unusual physico-chemical properties. The effectiveness of cat Read More

Aim and Objective: Vitamin D3 (1,25(OH)2D3) is a biologically active metabolite and plays a wide variety of regulatory functions in human systems. Currently, several Vitamin D analogues have been synthesized and tested against VDR (Vitamin D Receptor). Electrostatic potential methods are greatly influence the structure-based drug discovery. In this study, ab inito (DFT, HF, LMP2) and semi-empirical (RM1, AM1, PM3, MNDO, Read More

Aim and Objective: The importance of Chromeno[4,3-b]pyridines in bioactive compounds, highlighted the ongoing research on developing novel methods for the construction of this heterocyclic scaffold. Regarding the advantageous features of multi-component reactions in organic synthesis, we will try to synthesize pyridocoumarins through this method. Materials and Methods: Chromeno[4,3-b]pyridines were conveniently pre Read More

Aim and Objective: In chemistry, there is a long tradition in classification. Usually, methods are adopted from the wide field of cluster analysis. The present study focusses on the application of partial ordering methodology for the classification of 21 alkyl substituted anilines. Materials and Methods: The analyses are based on the concepts from partial order methodology and cluster analyses. Here, with the example of 21 al Read More

Background: The acetylated inclusions containing TDP-43 are found in the spinal cord of amyotrophic lateral sclerosis (ALS) patients, suggesting that aberrant TDP-43 acetylation and resulting disruption of RNA binding are linked to onset and progression of TDP-43 proteinopathy. Methods: Here, the consequences of TDP-43 acetylation at Lys145 within the RRM1 domain and Lys192 within the RRM2 domain were studied usin Read More

Background: The interindividual genetic variations in drug metabolizing enzymes effects the impact and toxicity in plenty of drugs. Objective: CYP1A2, CYP2C9, CYP2C19 and CYP2D6 gene polymorphisms were characterized using high resolution melting analysis (HRMA) in follow-up patients in psychiatry clinic as a preliminary preparation for personalized medicine. Method: Genotyping of CYP1A2*1F, CYP2C9 *2, *3, C Read More

Aim and Objective: Human dihydroorotate dehydrogenase (DHODH) catalyzes the fourth stage of the biosynthesis of pyrimidines in cells. Hence it is important to identify suitable inhibitors of DHODH to prevent virus replication. In this study, a quantitative structure-activity relationship was performed to predict the activity of one group of newly synthesized halogenated pyrimidine derivatives as inhibitors of DHODH. Material Read More