Search

Cetyltrimethylammonium bromide (CTAB) micelles catalyzed the degradation of fuchsin in the entire surfactant concentration range investigated. The pseudo first order rate constants increased with CTAB concentrations. However, there was a decrease in the rate constant at higher concentrations of CTAB. Increase in the rate constant was attributed to the incorporation of fuchsin and hydroxide ion in the stern layer of the CTAB micelles. The kinetics involved the removal of the π-conjugation in fuchsin due to its attack by hydroxide ion on the central C atom of the planar ring which led to the formation of carbinol. The reaction showed first order each to fuchsin and OH-. Menger-Portnoy and Piszkiewicz cooperative models were used to explain the micellar and kinetic effects.

The Ebola virus disease causing hemorrhagic fever in human, has been known for nearly about 40 years, with the most recent outbreak being in West Africa creating humanitarian crisis, where over 11,308 deaths were recorded as reported in 30th March, 2016 (World Health Organization). Till now, Ebola virus drugs have been far from achieving regulatory FDA approval, and coupled with toxicity of these drugs, it is become imperative to appraise the available trail drugs, as well as looking into alternative natural resources of tackling menace. Therefore, in silico methods were used to assess the potency of the bioactive phytochemical, Curcumin from Turmeric and results compared with those obtained for some selected trial drugs in use for the treatment of Ebola virus. This study is focused on molecular docking of Curcumin and eight commercially available drugs (Amodiaquine, Apilimod, Azithromycin, Bepridil, Pyronaridine, Remedesivir and Tilorone) against Ebola transcription activator VP30 proteins (PDB: 2I8B, 4Z9P and 5T3T) and their ADMET profiling. The results showed that binding affinity (ΔG kJ/mol) ranged from -5.8 (Tilorone) to -7.3 (Remdesivir) for 218B, -6.4 (Tilorone) to -8.2 (Pyronaridine, Remedesivir) and -5.8 (Bepridil) to -7.4 (Pyronaridine). Curcumin could be more desirable as inhibitor for than Tilorone, Dronedarone and Bepridil in the treatment of Ebola virus; the ADMET profile revealed that Curcumin presents attractive pharmacokinetic properties than the trial drugs.

Brucellosis is caused by an intracellar pathogens known as Brucella. It is a zoonotic disease that causes renal and cardiac failures in human beings and tetracycline is one of the prominent antibiotics employed as anti-brucella agent. In this research, molecular docking of some tetracycline molecules against Brucellosis protease was reported. In order to analyse the reactivities of the tetracycline molecules in vacuum and solvent phases, DFT reactivity descriptors of five Tetracycline molecules as anti-brucellosis at the B3LYP/6–311++G(d,p) level of theory was investigated. The inhibition based on the binding affinity values showed that inhibition was in the order: Anhydrotetracycline >Metatetracycline > Oxytetracycline > Tetracycline > Chlorotetracycline. Therefore, among the five tetracycline molecules studied, Anhydrotetrcycline is the most effective antibiotics for combating Brucellosis., Tetracycline; Brucellosis; DFT; Molecular docking; Zoonotic disease.

In this work, the potential of corrosion inhibition of four chloroquine derivatives; N4-(7-Chloroquinolin-8-ol-4-yl)-N1,N1-diethylpentane-1,4 diamine (M2), N4-(7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4 diamine (M3) and N4-(5-bromo-7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4-diamine (M4) were investigated. Their chemical descriptors which include molecular volume, softness, chemical hardness, electronegativity, fraction (ΔN) and electrophilicity index (ω) dipole moments, surface of the molecule, and electronic parameters which include the EHOMO (the highest occupied molecular orbital of energy); ELUMO (lowest unoccupied molecular orbitals of energy) and energy gap (ELUMO-EHOMO) were calculated using the DFT/B3LYP/6-311 G approach. The results revealed an established correlation between the electronic structures and the quantum parameters of the studied molecules together with their inhibition efficiency toward corrosion process. Also chloroquine derivatives with –NH3 substituent: M3 and M4 were predicted to have enhanced inhibition efficiency.

The oxidation of propane-1,3-diol by potassium permanganate in aqueous solution was investigated at λmax 525 nm. The rate of the reaction was found to increase with increase in [KMnO4] and [Propane-1,3-diol]. The reaction showed first order dependence each in [KMnO4] and [Propane-1,3-diol] and independent in the ionic strength of the solution. The values of 〖∆H〗^#(kJ mol-1), 〖∆S〗^# (kJK-1mol-1) and〖 ∆G〗^#(kJmol-1) were 24.98, -0.22 and 90.50 respectively. Negative entropy of activation revealed an ordered transition state for the reaction. Spectroscopic studies and FTIR analysis revealed the product of the reaction to be 3-hydroxyl-propanal.

The continuous havoc wrecked by tuberculosis among humans worldwide remains colossal. In this work, twenty-one (21) 2-(quinoline-4-yloxy)acetamide analogues were observed against Mycobacterium tuberculosis catalase-peroxidase (This enzyme shields bacteria from poisonous drug-like molecules) (PDB ID: 1sj2 ) using density functional theory method, QSAR study using material studio software and docking method via PyMol, AutoDock Tool, AutoDock Vina and Discovery studio 2017 as well as ADMET study via admetSAR2. Twelve descriptors were obtained from the optimized compounds which were used to develop valid QSAR model. More so, the binding affinity between 2-(quinoline-4-yloxy)acetamide analogues and Mycobacterium tuberculosis catalase-peroxidase (PDB ID: 1sj2 ) via docking method were reported. ADMET properties of some selected compounds were also examined.

The corrosion inhibition potential of purine and its twelve derivatives was theoretically investigated. Their chemical descriptors: dipole moments, softness, electronegativity, chemical hardness, molecular weight in conjunction with the electronic parameters such as, EHOMO (highest occupied molecular orbital energy); ELUMO (lowest unoccupied molecular orbital energy) and energy difference (ΔE) which determine the effectiveness of the purine derivatives as corrosion inhibitors, were estimated using the Density Functional Theory (DFT) method. A statistically ordinary least square method was utilized to carry out the regression analysis that will infer the relationship between the quantum parameters and experimental corrosion inhibition efficiency. Predicted corrosion inhibition efficiencies of the studied purine derivatives were calculated using a developed QSPRs model. The calculated inhibition efficiencies are in good agreement with experimentally reported values with correlation coefficient of 0.9998 and root mean square error (%) of 1.1159. Verification of the developed model using both internal and external validations shows that the model is robust with good stability and predictability.

The reaction was studied via pseudo-first-order kinetics using a UV-1800 Shimadzu spectrophotometer with a thermostated cell compartment and interfaced with a computer. The reaction showed first order with respect to malachite green and sugar and hydroxyl ion concentrations. However, the reaction was independent of ionic strength and showed no dependence on the salt effect, indicating an inner sphere mechanism for the reaction. There was no polymerization of the reaction mixture with acrylonitrile, indicating the absence of radicals in the course of the reaction. Michaelis-Menten plot indicated the presence of a reaction intermediate in the rate-determining step. The activation parameters of the reaction have been calculated and products were elucidated by FTIR spectroscopy. The stoichiometry of the reaction is 1:1. A mechanism consistent with the above facts has been suggested.

Bamboo supported manganese (BS-Mn) nanocomposite was prepared in a single pot system via bottom-up approach using a chemical reduction method. Langmuir surface area, BET surface area, and Single pore surface area were 349.70 m 2 /g, 218.90 m 2 /g, and 213.50 m 2 /g, respectively. The pore size (24.34 Ȧ); pore volume (0.489 cm 3 ); point of zero charge (5.8); bulk density (0.0035 gcm -3 ); specific surface area (33.00 m 2 /g) by Saer’s method and functional group of BS Mn nanocomposite determined using Fourier Transform Infrared Spectrophotometer (FTIR). Various operational parameters affecting adsorption of Cu(II) such as adsorbent dose (100 mg), pH (6), contact time (90 min), initial Cu(II) ions concentration (100 mg/L) and temperature (298 K) were determined in a batch technique. Kinetic data were best fitted to pseudo second-order model validated by sum of square error (SSE) and Chi-square test (χ 2 ). Equilibrium data were better described by Langmuir isotherm model with the monolayer adsorption capacity surpassing those previously reported for Cu(II) uptake. The thermodynamic parameters, ΔG o (- 31.773 kJ mol -1 ), ΔS o (107.30 J) and ΔH o (+202 kJmol -1 ) revealed that the adsorption process was feasible, spontaneous and endothermic in nature. The study showed that BS–Mn is a promising nanocomposite which could be utilized for industrial wastewater remediation. Keywords: BS-Mn Nanocomposite; Copper; Adsorption; Kinetics; Isotherms; Spontaneous