Computational studies on the structural variations of MAO-A and MAO-B inhibitors - An in silico docking approach-Supplementary data

The neurological disorder is a concerning problem in the present social scenario. The malfunction of the monoamine oxidase (MAO) enzyme is the responsible factor behind this disorder because this enzyme regulates the metabolism of monoamine neurotransmitters. This work aimed to design and propose the best MAO inhibitors through extensive computational analysis so that the favourable drug-like molecules could be identified for future synthesis. The drugs selected in this study were three MAO-A inhibitors namely Moclobemide, Tolxatone and Brofaromine and two MAO-B inhibitors namely Selegiline and Rasagiline. By substituting hydrophilic and hydrophobic groups at the specified positions, structural variations were designed for each drug. The designed variations and their parent drugs were optimized (basis set is B3LYP/6-311G(d, p)) and the optimized structures were docked to the target using PyRx software. The binding energy of each variation was compared to that of parent drug. The drug-likeness, physicochemical properties (solubility, polarity, flexibility, gastrointestinal absorption, saturation etc.) and toxicity of the lower binding energy variations were analysed using the swissADME, Osiris property explorer and ProTox-II servers. The interacting residues of the enzymes were obtained from the LigPlot+ program. The safe and low binding energy variations with favourable drug properties are suggested for further drug research

Computational studies on the structural variations of MAO-A and MAO-B inhibitors - An in silico docking approach-Supplementary data

The neurological disorder is a concerning problem in the present social scenario. The malfunction of the monoamine oxidase (MAO) enzyme is the responsible factor behind this disorder because this enzyme regulates the metabolism of monoamine neurotransmitters. This work aimed to design and propose the best MAO inhibitors through extensive computational analysis so that the favourable drug-like molecules could be identified for future synthesis. The drugs selected in this study were three MAO-A inhibitors namely Moclobemide, Tolxatone and Brofaromine and two MAO-B inhibitors namely Selegiline and Rasagiline. By substituting hydrophilic and hydrophobic groups at the specified positions, structural variations were designed for each drug. The designed variations and their parent drugs were optimized (basis set is B3LYP/6-311G(d, p)) and the optimized structures were docked to the target using PyRx software. The binding energy of each variation was compared to that of parent drug. The drug-likeness, physicochemical properties (solubility, polarity, flexibility, gastrointestinal absorption, saturation etc.) and toxicity of the lower binding energy variations were analysed using the swissADME, Osiris property explorer and ProTox-II servers. The interacting residues of the enzymes were obtained from the LigPlot+ program. The safe and low binding energy variations with favourable drug properties are suggested for further drug research

Computational studies on the structural variations of MAO-A and MAO-B inhibitors - An in silico docking approach

The neurological disorder is a concerning problem in the present social scenario. The malfunction of the monoamine oxidase (MAO) enzyme is the responsible factor behind this disorder because this enzyme regulates the metabolism of monoamine neurotransmitters. This work aimed to design and propose the best MAO inhibitors through extensive computational analysis so that the favourable drug-like molecules could be identified for future synthesis. The drugs selected in this study were three MAO-A inhibitors namely Moclobemide, Tolxatone and Brofaromine and two MAO-B inhibitors namely Selegiline and Rasagiline. By substituting hydrophilic and hydrophobic groups at the specified positions, structural variations were designed for each drug. The designed variations and their parent drugs were optimized (basis set is B3LYP/6-311G(d, p)) and the optimized structures were docked to the target using PyRx software. The binding energy of each variation was compared to that of parent drug. The drug-likeness, physicochemical properties (solubility, polarity, flexibility, gastrointestinal absorption, saturation etc.) and toxicity of the lower binding energy variations were analysed using the swissADME, Osiris property explorer and ProTox-II servers. The interacting residues of the enzymes were obtained from the LigPlot+ program. The safe and low binding energy variations with favourable drug properties are suggested for further drug research

Evaluation Of Glove Integrity After Multiple Washes With Disinfectant

Background: In an academic setting due to financialconstrain, it is not uncommon during non-surgicalprocedures dental students and clinical supervisorswash their gloved hands with disinfectants in betweenpatients or when touching on non-contaminatedobjects. Whether this practice could cause anydeterioration of the glove and expose clinicians andpatients to infectious micro-organisms was a concern.Aim: The aim of this study was to investigate the effectof multiple washes of gloved hands with a disinfectanton the integrity of the gloves. Methods: Three brandsof commonly used gloves in a dental school weretested for leaks after multiple washes with adisinfectant. Thirty pairs of each type of gloves weresubjected to 0, 1, 5, 10, 20 and 30 washes with adisinfectant solution at a 5-minute interval betweeneach wash. After each washing cycle, the gloves werefilled with 1L of water and hanged for 2 minutes toobserve any signs of water leaks. Results: The resultsshowed that the type of gloves and number of washeswere significantly associated with the leakage rates(p<0.001). Washing of gloves for more than 5 timeswere at least 6 times higher to suffer from leakage(OR=6.23, 95% CI=2.14–18.08). Powdered gloves werealmost 13 times higher to leak in all washes(OR=12.78, 95% CI= 4.40–37.14) and were almost 25times more likely to leak when washed for more than5 times (OR = 24.92, 95% CI = 5.79 – 107.21) whencompared to the non-powdered gloves. Conclusion:The practice of washing gloved hands with adisinfectant deteriorates the integrity of the gloves.

Validity Of The Parallax Method With A Combination Of Imaging Receptors ' A Revisit

To determine the amount of displacement of a structurenoticed on an image when the tube of a dental X-raymachine was shifted vertically and horizontally. Inaddition, various intraoral images were combined withdental panoramic images to determine the location ofstructures. Our research is based on the parallaxtechnique which requires manipulation of horizontaland vertical angulations of the X-ray tube. A metalobject is positioned on the buccal and palatal side ofthe maxilla on the canine area of a skull. The X-raytube is shifted incrementally to obtain images onphosphor plates. Subsequently, panaromic and occlusalimages were taken to assist in localization of the metalobject. To obtain a clear image shift of 2-3mm usingthe parallax method, there must be an adequatehorizontal tube shift of approximately 30-35 degrees.When images were used in combination of dentalpanoramic images, it was found that the buccallyplaced structures can be accurately located with theperiapical or occlusal images. However, thedisplacement of images in the palatally placedstructures in panoramic imaging is not fullyappreciated with the principle of parallax method. Tubemovement of 30-35 degrees horizontally is needed fora 2-3 mm image shift. To successfully localize a buccalstructure, a combination of either periapical or occlusalimages with a dental panoramic imaging can beemployed. However, this combination with panoramicimaging is limited when looking at palatally placedstructures.