A green one-pot synthetic protocol of hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one derivatives: molecular docking, ADMET, anticancer and antimicrobial studies.

Ten hexahydropyrimido[4,5-d]pyrimidine derivatives have been synthesized by using a green and time-efficient microwave method. The synthesized motifs were evaluated for their anticancer activity, antimicrobial activity, molecular docking, drug likeliness and ADMET studies. Comparatively, the hetero-aromatic pyrazole substituted compound 4a exhibited the highest anticancer activity [Mean growth percent: 35.57], while EDG [-N(CH3)2] substituted compound 4i indicated very good activity [Mean growth percent: 60.92] against various cell lines. From the computational studies, Compound 4a passed the drug-likeness and ADME properties, fewer toxic properties, and potent inhibitory potential against the RIPK2 with significant binding affinity. In-silico molecular docking revealed that the compound 4a has significant binding energy (- 9.8 kcal/mol) and dissociation constant (0.54 µM) properties. Additionally, synthesized motifs were evaluated for antimicrobial activity by MIC referencing the standards. According to the SAR evaluations, the compounds 4f (4-NO2), 4g (3-NO2), and 4h (2-Cl) that include EWGs substituted aldehydes performed well as antimicrobials against selected bacterial and fungal strains. Thus, the synthesized pyrimido[4,5-d]pyrimidine with the heterocyclic and EWGs substituents could act as a potential candidate after further structural optimization for anticancer and antimicrobial drug discovery, respectively.

Role of emerging chitosan and zeolite-modified adsorbents in the removal of nitrate and phosphate from an aqueous medium: A comprehensive perspective.

Due to industrialization and population growth, freshwater supplies are diminishing and becoming impure with high organic pollutant concentrations such as nitrate and phosphate, which shows a high adverse impact on aquatic and human lives. In drinking water sources, particularly groundwater, nitrate is considered as one of the major pollutants which causes methemoglobinemia (in newborn infants), carcinogenic activities and diabetes. Excess concentration of phosphate leads to eutrophication and death of aquatic species due to reduced dissolved oxygen content. Therefore, all countries must implement highly effective technologies for treating wastewater. Chitosan and zeolite are naturally occurring and cost-effective adsorbent materials with a higher surface area that exhibit greater nitrate and phosphate adsorption. Surface modification of chitosan and zeolite increases the adsorption capacity of adsorbents for the removal of both anions selectively. This paper reviews the current development of modified chitosan and zeolite adsorbents for anion adsorption, with an emphasis on modification by zero and multivalent metals and metal oxides, different surfactants, biomass-derived carbon, and natural and synthetic polymers. Multiple adsorption parameters, optimum adsorption condition, adsorption mechanism, regeneration study, research gap and future aspects have been explained for further research work.