Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With the technological evolution of the last decades, software was created with the aim of studying, investigating and understanding chemical processes at the molecular level of experimental studies. This promoted research agility and reduced costs with laboratory work. In this work, 5 different sets of computational bases were studied: STO-3G, LAN2DZ, SDD, 3-21G and DGDZVP, using the GaussView 5 and Gaussian 09w software with the DFT and B3LYP functional hybrid method. The distance and angle parameters of the di-u-chloro-bis complex [chlorine (4,7-dimethyl-1,10-phenanthroline) cadmium (II)] were obtained. The RMSD values obtained for each of the bases were observed. Molecular docking test was performed for each base, to verify which one had better parameters. It was noted in this study that the set of SDD bases presented the best results in the tests, being classified as the most suitable for studies of structures containing the element cadmium in its composition.

Cadmium is a toxic metal from 12th group and 5th period of the periodic table. It’s common its use in batteries manufacturing and metal alloys production. It is absorbed by the organism of animals and plants causing risks to human health by bioaccumulation. Even with proven levels of toxicity, complexes involving this atom have biological activity according to several studies. As a study methodology, data were prospected in different databases for patents and the scientific papers published in the period up 1962 to 2021. Only 3 patents were found regarding the biological activity of complexes containing cadmium, although 3.257 results have been found for Cd (II) articles. The database with the highest number of published articles was Scifinder with 63% (2.037) of the articles. Few articles approached anthelmintic activity, showing that future research related to chemical substances containing this metal is a possibility in the new anthelmintic drugs investigation.

Ebola is a disease caused by viruses of the ebolavirus genus that cause hemorrhagic fever with high human mortality. Symptoms of the infection include fever, headache, joint pain, diarrhea, vomiting and stomach pain. Unfortunately, there is still no effective treatment for this disease. This work aimed to perform a virtual screening of candidates with EBOV GP inhibition potential based on pharmacophores of 4 structures from the literature. The selected candidates underwent ADME analysis and later calculations of HOMO, LUMO and electrostatic potential map. 50 structures were obtained and after selection based on their ADME characteristics only 4 candidates were chosen. In the molecular anchoring process, the structure that presented the best binding energy was ZINC12 with -4.44 kcal.mol-1 and enzyme inhibition constant Ki equal to 555.9 µM. This result is fundamental, as it will subsidize other researches such as in vitro studies, or even application in real samples.