Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at the spectroscopic properties, density functional theory (DFT) calculations, and molecular docking of the chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) in order to see if it can be used as a chemotherapeutic medication for the treatment of castration-resistant prostate cancer(CRPC). The frontier molecular orbitals (FMO), Fukui reactivity functions, non-linear optics (NLO), and natural bond orbitals (NBO) were investigated further using DFT at the 6–311++G (d, p) with five different functional (B3LYP, B3PW91, ɷB97XD, PBEPBE, and M06–2X) for the investigation of the studied molecular structural properties. The experimental and theoretical vibration analysis of the synthesized molecule employing DFT investigations in different solvents at B3PW91/6–311++G (d, p) were found to be in good agreement. The docking results with three different proteins (4XVE, 1XF0, 5Y8Y) with PMMA showed good binding affinities when compared to the standard drug (Darolutamide) (DLA). The molecular docking results indicated that PMMA have an excellent chemotherapeutic potential for the treatment of CRPC. 

Structural Benchmarking, Density Functional Theory Simulation, Spectroscopic Investigation and Molecular Docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as Castration-Resistant Prostate Cancer Chemotherapeutic Agent.

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), and silicon (Si@MoS2-QD) surfaces have been theoretically investigated using density functional theory (DFT) computation to understand their mechanistic sensing ability, such as conductivity, selectivity, and sensitivity toward NH3 gas. The results from electronic properties showed that P@MoS2-QD had the lowest energy gap, which indicated an increase in electrical conductivity and better adsorption behavior. By carrying out comparative adsorption studies using m062-X, ωB97XD, B3LYP, and PBE0 methods at the 6-311G++(d,p) level of theory, the most negative values were observed from ωB97XD for the P@MoS2-QD surface, signifying the preferred chemisorption surface for NH3 detection. The mechanistic studies provided in this study also indicate that the P@MoS2-QD dopant is a promising sensing material for monitoring ammonia gas in the real world. We hope this research work will provide informative knowledge for experimental researchers to realize the potential of MoS2 dopants, specifically the P@MoS2-QD surface, as a promising candidate for sensors to detect gas.

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection

This research work focuses on the synthesis, spectroscopic characterization, DFT studies, and in silico molecular docking of two azo compounds; (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalen-2-yl hydrogen sulfite (compound A) and (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-3-((4-formylphenyl)diazenyl)-4-hydroxynaphthalen-2-yl hydrogen sulfite (compound D) to determine their application as chemotherapeutic drug for the treatment of the malignant glioblastoma multiforme (GBM). The experimental and theoretical vibrational wavenumbers of the synthesized compounds were compared and observed to be in good agreement. Density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory was further utilized to investigate the frontier molecular orbitals, Fukui reactivity functions, excitation energies, and the natural bond orbital (NBO) analysis for the investigation of the bonding interactions of the studied compounds. The binding affinities of the studied compounds and the standard drug (temozolomide) against four different GBM proteins: 6bft, 6s79, 1Is5, and 1z2b was investigated using in silico molecular docking approach. Compound A displayed the highest relative binding affinities of -8.7 and -8.6 with 6s79 and 1Is5 proteins respectively compared to compound D with the binding affinity of -7.6. Both compounds A and D showed little to no interaction with 1z2b protein but their binding affinities with 6bft, 6s76 and 1Is5 proteins are relatively higher than those of the standard drug. Pharmacological studies also showed that both compounds exhibit good solubility in water resulting in good lipophilicity. With the obtained results, it is safe to say that the compounds and their derivatives could be considered as a potential chemotherapeutic drug for the treatment of glioblastoma or as a precursor for the synthesis of other pharmaceutical products. 

Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Nanomaterials have attracted great interest in recent years due to their unique surface properties. The high surface to volume ratio of these materials has significant implications with respect to energy storage. Hydrogen adsorption on modified nanocages: C12N12, C12P12 and C12Si12 are investigated by density functional theory (DFT) calculations at the ωB97X-D/6-311+G (d,p) level of theory. The findings of the surface analysis and the examination of the natural bond orbitals showed that charge transfer occurred throughout the adsorption process. From the ELF analysis, the electron shared between C12P12 and C12Si12 and the chemical bond formed with the hydrogen molecule infers chemisorption which is consistent with the adsorption energy. C12N12 showed molecular physisorption with an Eads of -0.99 eV, whereas C12P12 and C12Si12 showed chemisorption behavior, the molecular adsorption energy of -2.50 eV was obtained for C12P12 and is observed to be the highest. Therefore, in contrast to other materials, C12P12 is ideal for the storage and adsorption of hydrogen molecules. The negative value for Eads depicts that adsorption of the said molecule is thermodynamically favorable. Furthermore, from the analysis of the NCI the nature of interaction is associated to Vdw and confirms excellent interaction between hydrogen molecule and the adsorbent surfaces. 

Hydrogen storage capacity of C12X12 (X = N, P, and Si)

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

This study was carried out to evaluate the spectroscopic, molecular properties, and in silico biological assessment of 2-Hydroxyl-5-Nitrobenzaldehyde (NSA) characterized by FT-IR, UV, NMR spectral, and first-principle density functional theory (DFT). The optimized molecular geometry, the vibrational wavenumbers, and infrared intensities activities were calculated by using the density functional theory (DFT) B3LYP method with a 6–311++G(d,p) basis set. The detailed interpretation of the vibrational spectra was assigned by VEDA program. The results of NBO analysis show that LP(3)O12 and LP(2)O13 bonding orbitals participated as donors and the π*N10–O11 and π*C2–C3 antibonding orbitals as acceptors in all the four phases understudy with occupancies in the range of 1.45453, 1.85287 leading to the stabilization energy of 160.60 and, 30.55 kcal/mol, which results in intramolecular charge transfer leading to the stabilization of the molecule. Moreover, Drug likeness properties of NSA are predicted. The predicted ADMET properties showed high gastrointestinal absorption, does not permeant the brain–blood barrier, nor any Cytochrome P450 inhibition (1A2, 2C19, 2C9, 2DA, 3A4, and 3A4) without violating any of the Lipinski rules. The result from the molecular docking showed that NSA has the highest negative mean binding affinity of −5.71 kcal/mol, followed by CFN and EDE which are approximately equal at −5.176 and −5.004 kcal/mol respectively and added to a more significant hydrogen bond with amino acids residues of the selected receptor proteins. Therefore, it could be said that NSA is a potential analeptic agent. 

Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach

Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

First principle density functional theory study on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

ThankGod C. Egemonye

Papers

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach

Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

First principle density functional theory study on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM