Drosophila melanogaster as model organism for monitoring and analyzing genotoxicity associated with city air pollution.

This study evaluated the genotoxic potential of atmospheric pollution associated with urbanization using the model organism Drosophila melanogaster and the Comet assay with hemolymph cells. Larvae were exposed to atmospheric compounds in an urban and a rural area in the municipality of Vitória de Santo Antão, Pernambuco, Brazil, for 6 days (from the embryo stage to the third larval stage) in April 2015 and April 2017. The results were compared to a negative environmental control group exposed to a preserved area (Catimbau National Park) and to a negative control exposed to the laboratory room conditions. The Comet assay demonstrated significant genetic damage in the organisms exposed to the urban area compared with those exposed to the rural area and negative control groups. The evidences were supported by particulate matter analysis showing higher photopeaks of chemical elements such as aluminum, silicon, sulfur, potassium, calcium, titanium, and iron, associated to road dust fraction in urban environment. Once again, the results confirm D. melanogaster an ideal bioindicator organism to monitor genotoxic hazard associated with atmospheric pollution.

MoCalc: a new graphical user interface for molecular calculations.

A new computer program called MoCalc (Molecular Calculations) has been designed to help the computational chemistry practitioner in the task of performing and analyzing molecular calculations. MoCalc is a graphical user interface for the MO calculation programs Gamess and Mopac, and uses Rasmol and Babel for molecule display and file conversion, respectively. In its initial version, MoCalc can execute the following operations: (a) create and handle Gamess and Mopac input files; (b) import any kind of molecular geometry supported by Babel and paste it as Cartesian, internal, or Gaussian-type coordinates on the input file; (c) convert Gamess and Mopac output files to inputs of both programs; (d) edit and validate the keywords that control the Gamess and Mopac calculation procedure; (e) display the input (Mopac) and output (Gamess and Mopac) molecular geometries; (f) run single or multiple (batch) calculations, either interactively or in background; (g) automatically open the output files as soon as the calculation finishes; (h) extract results from the output files, such as energy, charges, dipole, population analysis, wave function, bond orders, and valence analysis, and display them in spreadsheets; (i) calculate reactivity indices derived from the frontier orbital theory and the root-mean-square (rms) deviation of input and output geometries. All the results generated by MoCalc can be promptly transferred to text editors and electronic spreadsheets, which facilitate a detailed subsequent analysis and the publication of the results. MoCalc can also perform graphical and numerical comparative analysis of the some results when more than one output file is loaded. The program was coded in Visual Basic and runs in Windows 95/98/NT4/ME/2000/XP environments.