000			01752nam a2200133 4500
008			250211b |||||||| |||| 00| 0 eng d
082			_bP.23-34
100			_aJackson A. Pereira
245			_aPHYSICOCHEMICAL AND PHARMACOKINETIC ANALYSIS AND DOCKING OF DRUG REPOSITIONING AGAINST SARS-COV-2: AN IN SILICO STUDY
520			_aStudies on the development of effective and cost-effective oral drugs are the new priority of the pharmaceutical industry for the prevention and treatment of COVID-19. This work was based on the computational analysis of physicochemical parameters, pharmacokinetic and toxicological measurements, molecular docking and in silico measurement of the antiviral activity of 12 repositionable drugs. The Molinspiration platform (physical-chemical parameters), pkCSM® (absorption, distribution, metabolism and excretion), OSIRIS Property Explorer® (toxicological measurements), Seam® (Docking with the RdRp protein) and AVCpred server® (antiviral activity) were used. Considering the 12 selected repositionable drugs, molecular anchoring data with the RdRp protein, only the drug tilorone had lower binding energy than the control used in this study (Molnupiravir). Ledipasvir, daclatasvir and piperaquine showed the best percentage of antiviral inhibition considering the control pattern. ADMETox data showed that piperaquine has a high toxicological potential for mutagenesis, tumorigenesis and irritant effects. The findings of this study indicate that ledipasvir and daclatasvir showed greatest potential for inhibition RdRp and action against COVID-19.
700			_aEduardo D. Costa
773	0		_0125265 _9109625 _dMumbai Indian Drugs Manufacturer's Association _tIndian Drugs _x0019-462X
942			_cJA
999			_c131033 _d131033