in silico Analysis of 4-((1-(3-Nitrophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-4- yl)methyl)benzoic Acid: An Emerging 3-CLpro Non-peptidic Inhibitors for COVID-19

Abstract

Existing study involves effort to forecast absorption, distribution, metabolism, excretion, toxicity and polypharmacological profile of 4-((1-(3-nitrophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-4-yl)- methyl)benzoic acid (NPOPPBA), a 3CLpro non-peptidic inhibitors with the aid of by means of in silico methods. In the beginning, PASS online computational software’s utilized to investigate pharmacological action of NPOPPBA. Followed by, Swiss ADME online tool utilized to estimate of physical parameters, chemical properties, log P, solubility, absorption, distribution, metabolism, excretion, drug like property and medicinal chemistry. Lastly, XUNDRUG eMolTox online tool utilized to forecast toxicity. End result of PASS online prediction tool confirmed that NPOPPBA may be used as Fusarinine-C ornithinesterase inhibitor, which may be beneficial in most cancers treatment; Swiss ADME end outcome confirmed molecule may orally absorbable but not able to pass lipophilic membrane of brain and hence will not able to show undesirable effect centrally. Observations of bioavailability study shows NPOPPBA may be taken into consideration as a drug like because it shows all parameters falls inside red location of graph. The log P become observed about 3.7 signifying NPOPPBA may absorb on oral administration, solubility in water was found to be poor demonstrating need of attempts to enhance it in formulation development. This molecule can also additionally inhibits CYP2C19 which performs an essential function in metabolism of drugs live omeprazole, which are utilized to cure of gastrointestinal disorder and need to take precaution in the course of use of proton pump inhibitors. It is also CYP2C9 inhibitor therefore due care need to be taken for drugs undergoing phase I metabolism. XUNDRUG online resource outcomes confirmed hepatic and nephron toxicity possibility of NPOPPBA. Here from this existing analysis, it may be confirmed that the beneficial absorption, distribution, metabolism, excretion, drug like property and easy in synthesis of current molecule recommended that NPOPPBA may be an amazing medicinal agent in upcoming COVID-19 treatment.