Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP)
JOURNAL OF MOLECULAR MODELING
Authors: Minguirbara, Main; Vamhindi, Berthelot Said Duvalier Ramlina; Koyambo-Konzapa, Steve Jonathan; Nsangou, Mama
Abstract
The effects of the interaction of the monovalent (Li+, Na+, K+) and divalent (Mg2+) counterions hexahydrated (6H(2)O), with the PO2- group, on the geometrical and vibrational characteristics of 3', 5'-dDCMP, were studied using the DFT/B3LYP/6-31++G(d) method. These calculations were performed using the explicit (6H(2)O) and hybrid (6H(2)O/Continuum) solvation models. The optimizations reveal that in the conformation g(-)g(-) and in the explicit model of solvation, the small ions (Li+, Na+) deviate from the bisector plane of the angle O1-P-O2 and the large ions (K+ and Mg2+) remain in this plane, whereas in the hybrid model of solvation, the counterions deviate from this plane. However, when the conformer is g(+)g(+), the monovalent counterions deviate and divide the remainder of the plane regardless of the type of solvation model. In addition, the g(-)g(-) conformer is the most stable in the presence of the explicit solvent, while the g(+)g(+) conformer is the most stable in the presence of the hybrid solvent. Finally, the normal modes of the conformers g(-)g(-) and g(+)g(+) in the presence of the counterions in the hybrid model show a better agreement with the available experimental data of the DNA forms A, B (g(-)g(-)), and Z (g(+)g(+)) relatively to the explicit model. This very good agreement is illustrated by the very small deviations <= 0.08% (g(-)g(-)) and <= 0.41% (g(+)g(+)) observed between the calculated and experimental data for the PO2- (asymmetric) stretching mode in the presence of the counterion K+ in the hybrid model.
Autonomic neuropathy in patients with HIV: course, impact of disease stage, and medication
CLINICAL AUTONOMIC RESEARCH
Authors: Gluck, T; Degenhardt, E; Scholmerich, J; Lang, B; Grossmann, J; Straub, RH
Abstract
The purpose of this article is to examine the prevalence, degree, and natural course of pupillary neuropathy (PANP), cardiovascular autonomic neuropathy (CANP), and sensorimotor neuropathy (SNP) and to study the impact of disease stage and medication on neuropathy in 61 consecutive patients with HIV. PANP, CANP, and SNP were assessed by standardized test procedures. Overall prevalence of PANP, CANP, and SNP were 66%, 15%, and 15%, respectively. The maximal pupillary area (pupillary measure, p <0.0001) and the lying-to-standing ratio (cardiovascular measure, p <0.0001) were abnormal as compared with control subjects, The changes in CD4+ T-lymphocytes and respiratory sinus arrhythmia percentile during 2 years of follow-up correlated significantly (r = 0.758, p = 0.007). Patients with CANP were more often in an advanced disease stage than patients without CANP (p = 0.004). SNP, but not PANP or CANP, was associated with the intake of the neuropathogenic drugs dideoxycytidine, dideoxyinosine, and 2',3' didehydro-2',3' dideoxythymidine (p <0.05). Autonomic and sensorimotor neuropathy are frequent in patients with HIV, and progression of CANP may put patients at risk for unexpected cardiorespiratory arrest.