Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

The profound impact of health challenges related to libido, encompassing sexual dysfunction, hormonal imbalances, relationship difficulties, stress, anxiety, depression, and the effects of certain medical conditions or medications, calls for urgent mitigative measures. As a result, this study meticulously explores the compound Resveratrol (Res) to uncover its substantial properties concerning libido enhancement. The compound was optimized using the DFT/ωB97XD/6–311G++(d, p) basis set in different solvents, namely DMSO (dimethyl sulfoxide), ethanol, and water. Notably, the geometry investigation reveals that the structural bond variations can be attributed to factors such as solvent polarity, screening effects, hydrogen bonding, solvation energy, and conformational preferences. Substantially, the Frontier Molecular Orbital (FMO) analysis explored the HOMO values of the compound in different solvents, resulting in 7.59198 eV, 7.5514 eV, and 7.59687 eV for RES_DMSO, RES_EtOH, and RES_H2O, respectively. Correspondingly, their LUMO values were found to be 7.5955 eV, 7.5648 eV, and 7.5982 eV, leading to respective band gaps of 0.0035 eV, 0.0133 eV, and 0.0014eV Remarkably, RES_H2O displayed the smallest energy gap (0.0014 eV) among the interacting compounds, indicating increased conductivity and sensitivity. Furthermore, the natural bond orbital analysis revealed that RES_H2O had the highest permutation energy among the three complexes (376.5 kcal/mol for RES_DMSO, 371.79 kcal/mol for RES_EtOH, and 378.77 kcal/mol for RES_H2O), indicating a stronger interaction between the donor and acceptor orbitals. Finally, the molecular docking studies unveiled a notable difference in binding affinity, with RES exhibiting a greater affinity for 1UDT at -8.1 kcal/mol compared to 1UDU, which demonstrated a binding affinity of -6.6 kcal/mol. Thus, RES has the potential to reverse erectile dysfunction and improve libido by inhibiting the activities of phosphodiesterase (1UDT and 1UDU), ultimately promoting vasodilatory signals from cGMP to the smooth muscles of the penis, leading to enhanced erection. These groundbreaking findings offer promising prospects for the development of new and effective drugs to combat various medical conditions

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Abstract This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H2S through the strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at the gd3bj-B3LYP/def2svp level of theory, the investigation meticulously assessed the performance efficacy of electronically tailored nanocomposites in detecting H2S gas—a corrosive byproduct generated by sulfate reducing bacteria (SRB), bearing latent threats to infrastructure integrity especially in the oil and gas industry. Impressively, the analysed systems, comprising Ni@GP_PEDOT@H2S, N_Ni@GP_PEDOT@H2S, P_Ni@GP_PEDOT@H2S, and S_Ni@GP_PEDOT@H2S, unveiled both structural and electronic properties of noteworthy distinction, thereby substantiating their heightened reactivity. Results of adsorption studies revealed distinct adsorption energies (− 13.0887, − 10.1771, − 16.8166, and − 14.0955 eV) associated respectively with N_Ni@GP_PEDOT@H2S, P_Ni@GP_PEDOT@H2S, S_Ni@GP_PEDOT@H2S, and Ni@GP_PEDOT systems. These disparities vividly underscored the diverse strengths of the adsorbed H2S on the surfaces, significantly accentuating the robustness of S_Ni@GP_PEDOT@H2S as a premier adsorbent, fuelled by the notably strong sulfur-surface interactions. Fascinatingly, the sensor descriptor findings unveiled multifaceted facets pivotal for H2S detection. Ultimately, molecular dynamic simulations corroborated the cumulative findings, collectively underscoring the pivotal significance of this study in propelling the domain of H2S gas detection and sensor device innovation

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

Inflammation, a characteristic physiological response to infections and tissue damage, commences with processes involving tissue repair and pathogen elimination, contributing to the restoration of homeostasis at affected sites. Hence, this study presents a comprehensive analysis addressing diverse aspects associated with this phenomenon. The investigation encompasses the synthesis, spectral characterizations (FT-IR, 1H NMR, and 13C NMR), and molecular modeling of p-phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF), a potent agent in promoting inflammation. To explore the reactivity, bonding nature, and spectroscopy, as well as perform molecular docking for in-silico biological evaluation, density functional theory (DFT) utilizing the def2svp/B3LYP-D3BJ method was employed. The results reveal significant biological activity of the tested compound in relation to anti-inflammatory proteins, specifically 6JD8, 5TKB, and 4CYF. Notably, upon interaction between PPHF and 6JD8, a binding affinity of −4.5 kcal/mol was observed. Likewise, the interaction with 5TKB demonstrated an affinity of −7.8 kcal/mol. Furthermore, a bonding affinity of −8.1 kcal/mol was observed for the interaction with 4CYF. Importantly, these values closely correspond to those obtained from the interaction between the proteins and the standard drug ibuprofen (IBF), which exhibited binding affinities of −5.9 kcal/mol, −7.0 kcal/mol, and −6.1 kcal/mol, respectively. Thus, these results provide compelling evidence affirming the tremendous potential of p-phenylenediamine-phenylhydrazine-formaldehyde (PPHF) as a highly promising anti-inflammatory agent, owing to the presence of nitrogen—a heteroatom within the compound