{'fraction_non_alphanumeric': 0.024372759856630826, 'fraction_numerical': 0.010752688172043012, 'mean_word_length': 5.345454545454546, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Research: Theoretical Study of Monoamine Oxidase B Inhibitors as Drug Candidates for Treatment of Parkinson's Disease.

BACKGROUND
Drugs used for Parkinson's disease (PD) are based only on relieving main symptoms, but may present several side effects that are typical of such pharmacological treatment.


METHODS
This study aimed to use in silico methods for drug designing inhibitors of PD therapeutic target monoamine oxidase B (MAO-B). Thus, 20 MAO-B inhibitors from BindingDB database were selected, then it was performed a calculation of their descriptors at DFT B3LYP/6-31G** level of theory.


RESULTS
Statistical analysis considering a Pearson correlation matrix, led to the selection of electrophilicity index as a descriptor related to the biological activity of inhibitors. Furthermore, based on the prediction of suitable ADME/Tox properties, the molecule CID 54583085 was selected as a template to carry out structural modifications to obtain 3 analogues, whereas molecules B and C showed significant improvement in mutagenicity and carcinogenicity, in relation to the template.


CONCLUSION
Thus, it is concluded that the proposed modifications led us to satisfactory results, since there was an improvement in toxicological properties of molecules, however, further studies must be carried out to evaluate their biological activities as possible MAO-B inhibitors for PD treatment.