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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.

The research work presents the synthesis, spectral characterization (UV, FT-IR, and NMR), and modelling of tricarbonyl rhenium complexes (R1, R2, R3, R4, and R5) bearing the β-diketone ligand and acetylacetone (Acac) for potential application as cancer drugs. The theoretical investigation was carried out within the framework of density functional theory (DFT) computation at the ωB97XD/Gen/6–311++G (d,p)/LanL2DZ level of theory. The studied rhenium complexes: fac-[Re(Acac)(CO)3(H2O)] (R1),fac-[Re(Acac)(CO)3(Py)] (R2), fac-[Re(Acac)(CO)3(Im)] (R3), fac-[Re(Acac)(CO)3(1-CH3Im)] (R4),fac-[Re(Acac)(CO)3(Pz)] (R5) follows an increasing pattern of stability: R5 < R4 < R2 < R3 < R1, with energy gap values of 6.4487, 6.6281, 7.6758, 7.7487 and 8.0608 eV respectively. The MolDock score ranges from -65.769 to -42.141 kcal/mol compared to the much smaller value of -13.191 kcal/mol for Cisplatin (Cispt) interaction with 2ES3, indicating that the rhenium complex ligands exhibit higher inhibitory activities against TNC to promote apoptosis and regulate cell cycle associated with breast cancer compared to Cispt. The highest score is R4 at -115.954 with HBond energy of -2.923 kcal/mol, then followed by R2 with a score of -103.773 and H-Bond energy bond of -0.392 kcal/mol due to only Steric interaction and R3 with a score of -102.885 and H-bond of -0.2259 kcal/mol due to steric interaction with Phe16(I), Val17(I), Cys53(B) amino acid similar to R2. Due to their stability and MolDock score, R2 and R3 complexes exhibit the potency to be used as potential anti-breast cancer drug participants.

Experimental and theoretical investigation of the anti-hypertensive activity of novel 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide (MBPNPP) was carried out. The experimental approach followed the dietary induction of spontaneously hypertensive adult male Wistar rats (SHRs) using 66% w/v d-fructose and the angiotensin I-converting enzyme (ACE) inhibitory activity assay while the theoretical study was achieved using DFT calculations and molecular docking against hypertension responsive proteins. The Becke-3-Paramater-Lee-Yang-Parr (B3LYP) functional/6–311G++(d,p) basis set was adopted. The molecular electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and other chemical reactivity parameters were evaluated to bring to light, the reactivity and stabilization mechanisms of MBPNPP. The highest daily oral dose of MBPNPP (10 mg/kg) significantly prevented increase in systolic blood pressure (SBP) comparable to positive and normal control groups receiving captopril (10 mg/kg/day) and distilled water (5 ml/kg) ad libitum respectively from 167.23 (negative control) to 124.50 and 120.17 (positive control). Molecular simulation was also carried out with target proteins; 2ydm, 2 × 8Y, and 3ZQZ, and the theoretical data expresses a much plausible therapeutic significance towards the control of hypertension. The frontier orbital energy gap of 3.066 eV was an indicator that the charge transfer interaction occurred within the molecule and indicates high chemical reactivity. Relative to the reference drug, Spironolactone, the compound under study showed a significant binding affinity of -9.0 kcal/mol, -8.3 kcal/mol, and -7.9 kcal/mol with the target proteins and better protein-ligand hydrogen bond interactions. The data gathered from the experimental and theoretical analysis including the docking scores showed excellent anti-hypertensive activity by MBPNPP.

The quest for potential antiviral drug for the ongoing SARS-CoV-2 pandemic has posed a serious challenge to the scientific community. While several potential drugs have been proposed from organic molecular perspective, the uses of 3D metal complexes of bipyridine ligand have been recently proven to be potential coordinate covalent inhibitors for the SARS-CoV-2 main 3-Chymotrypsin-like protease (3CLpro). Herein, we present detailed DFT studies, in silico molecular docking, and multilinear regression analysis (MLRA) investigations of eight (8) selected biologically active Rhenium Tricarbonyl complexes designed and modeled based on the results of Karges and co-workers. The atomistic DFT modeling was conducted to investigate the reactivity, structural stability, and electronic properties based on frontier molecular orbitals (FMO), natural bond orbitals (NBO), interaction energies, density of states (DOS), charge distributions, and molecular thermochemical parameters. Molecular docking simulations were performed to study the binding interactions between the selected biologically active complexes and the target SARS-CoV-2 viral protein, 3CLPRO. The best quantitative structure-activity relationship (QSAR) was established to demonstrate the correlations between the DFT calculated descriptors and the in vitro biological activities (IC50) of structures.