Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic arsenic exists mainly in fish, shellfish, and other aquatic life and as a result of this, it may be contaminated in edible consumables such as rice and poorly purified drinking water. Exposure to this toxic gas can cause severe lung and skin cancer as well as other related cancer cases. Therefore, the need to develop more efficient sensing/monitoring devices to signal or detect the presence of excessive accumulation of this gas in our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) to investigate the nanosensing efficacy of metal-decorated coronene quantum dot (QD); (CadecQD, AldecQD, KdecQD, and MgdecQD) surface towards the efficient trapping of AsH3 gas molecule in an attempt to effectively detect the presence of the gas molecule which would help in reducing the health risk imposed by the AsH3. The result obtained from the electronic studies reveals that the engineered molecules interacted more favorably at the gas and water phase than other solvents, owing to their varying calculated adsorption energies (Eads). It was observed that the decoration of potassium and aluminum into the QD surface enhanced the adsorption process of AsH3 gas onto KdecQD and AldecQD surfaces with a comparably moderate level of stability exhibited by the said systems, which is evidently shown by the excellent energy gap (Eg) of 6.9599 eV and 7.3313 eV respectively for the aforementioned surfaces

Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5-dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)-phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5-triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS2) have been synthesized and characterized using FT-IR, UV-vis, and NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS, and ωB97XD/aug-cc-pVDZ level of theories for the electronic structural properties. In-vitro analysis, molecular docking, molecular dynamic (MD) simulation of the compounds was conducted to investigate the anti-inflammatory potential using COXs enzymes. Docking indicates binding affinity of −9.57, −9.60, −6.77 and −7.37 kcal/mol for DTPS1, DTPS2, Ibuprofen and Diclofenac which agrees with in-vitro assay. Results of MD simulation, indicates sulphonic group in DTPS1 has > 30% interaction with the hydroxyl and oxygen atoms in amino acid residues, but > 35% interaction with the DTPS2. It can be said that the DTPS1 and DTPS2 can induce inhibitory effect on COXs to halt biosynthesis of prostaglandins (PGs), a chief mediator of inflammation and pain in mammals. Communicated by Ramaswamy H. Sarma</p