Consequences of long-term consumption of water from Nworie River (Owerri, Nigeria) on haematological, hepatic, and renal functions using rat model

The consequences of long term consumption of water from Nworie River (Owerri, Nigeria) on haematological, hepatic, and renal functions using rat model (Wistar albino strain). Twenty-four rats separated into two groups of twelve rats each were kept as test and control for sixty-four days. The test rats were placed on water from Nworie River while those of the control were placed on Eva water (purified Coca-cola bottled water). The rats were sacrificed in two sets: first set was on thirty-second day while the second set was on the sixty-fourth day. Six rats each from each group were sacrificed at each set. The Results obtained revealed that Hb, PCV, WBC, L, N, and ESR were significantly affected (p<0.05) in test rats against the control rats. The functional parameters of liver adequacy; AST, ALT, and ALP were significantly (p<0.05) affected in test rats against those of the control. Also, urea and electrolyte ions (Potassium ion, chloride and bicarbonate) indicating renal sufficiency were significantly (p<0.05) affected in test rats against those of the control. Creatinine, sodium ion, total bilirubin and conjugated bilirubin were not significantly affected (p>0.05) in test rats when compared to those of the control. The induced changes in the parameters investigated in this study have shown that long-term consumption of water from Nworie River has effect on haematological, hepatic, and renal function

Consequences of long-term consumption of water from Nworie River (Owerri, Nigeria) on haematological, hepatic, and renal functions using rat model

The consequences of long term consumption of water from Nworie River (Owerri, Nigeria) on haematological, hepatic, and renal functions using rat model (Wistar albino strain). Twenty-four rats separated into two groups of twelve rats each were kept as test and control for sixty-four days. The test rats were placed on water from Nworie River while those of the control were placed on Eva water (purified Coca-cola bottled water). The rats were sacrificed in two sets: first set was on thirty-second day while the second set was on the sixty-fourth day. Six rats each from each group were sacrificed at each set. The Results obtained revealed that Hb, PCV, WBC, L, N, and ESR were significantly affected (p<0.05) in test rats against the control rats. The functional parameters of liver adequacy; AST, ALT, and ALP were significantly (p<0.05) affected in test rats against those of the control. Also, urea and electrolyte ions (Potassium ion, chloride and bicarbonate) indicating renal sufficiency were significantly (p<0.05) affected in test rats against those of the control. Creatinine, sodium ion, total bilirubin and conjugated bilirubin were not significantly affected (p>0.05) in test rats when compared to those of the control. The induced changes in the parameters investigated in this study have shown that long-term consumption of water from Nworie River has effect on haematological, hepatic, and renal function

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

Unraveling the impact of polar solvation on the molecular geometry, spectroscopy (FT-IR, UV, NMR), reactivity (ELF, NBO, HOMO-LUMO) and antiviral inhibitory potential of Cissampeline by molecular docking approach

Cissampeline, a highly promising natural substance derived from medicinal plants of the Cissampelos genus, has recently garnered significant interest due to its potent antiviral properties against a broad spectrum of viral infections. In this comprehensive study, we employed gd3bj-B3LYP/def2svp level of theory to investigate the impact of polar solvation on the molecular structure, dynamical stability, spectroscopy, nature of bonding, and antiviral inhibitory potential of Cissampeline. Our results demonstrated excellent agreement between the theoretically characterized structure and the experimentally determined one. Interestingly, we observed that in the absence of a solvent environment, the gas phase exhibited shorter bond angles compared to when different solvents were utilized, indicating reduced solvent interactions. Regarding solvation dynamics, we found that the total energy of the structure, when optimized in different solvents, followed the order DMSO > MeOH > Water > Gas, with corresponding total final energies of 1736.599 > 867.932 > 837.760 > 413.989 kcal/mol, respectively. Furthermore, NBO analysis revealed the strength of electron delocalization, with the order of perturbation energies being DMSO > MeOH > H2O > Gas phase, measured at 626.07 > 241.40 > 238.65 > 72.93 kcal/mol, respectively. Particularly noteworthy was the σ-σ* transition in the DMSO solvent phase, displaying the highest perturbation energy of 626.07 kcal/mol. FMO analysis provided insights into the energy levels of the studied species, with values of 4.5432 eV for Gas, 4.5250 eV for MeOH, 4.5247 eV for H2O, and 4.5242 eV for DMSO, respectively. Regarding the interaction of Cissampeline with amino acid residues, we found that the ligand exhibited the highest binding affinity with 3MX2 at -7.7 kcal/mol, followed by CMPL + 3T5N at -7.3 kcal/mol, and CMPL + 3MX5 at -6.0 kcal/mol. In comparison, the standard drug RIBAV only displayed successful interaction with 3MX2, showing the least binding affinity at -5.8 kcal/mol. This study showed highlights the remarkable potential of Cissampeline as an effective antiviral agent and sheds light on the importance of considering solvation effects in molecular investigations