Medicinal Properties Main Protease (Mpro) Curcumin Derivative is one of the potential drug target for fight against COVID-19
New Delhi, May 21 (Agency) Corona viruses are one of the rapid transmissible viruses that are mostly associated with the respiratory, intestinal, urogenital tract infections (UTIs) and throat infections. The main protease (Mpro) protein is an important drug target for SARS-CoV-2 according to our new innovation. The treatment of illnesses by the oral tradition has long been associated with natural herbal remedies (NHRs). Modern medicine has potential effects and derives from medicinal plants including with herbs and shrubs. The ingredients are the natural origin compounds (NOCs) have a potential anti-viral effect (AVE) is capable to prevent the humans from SARS-CoV-2 infection. Newly develop selected compounds in the libraries are screening process of various aspects unlike virtual screening methods (VSMs), docking approach (DA), ligand-based similar search (LBSS) and computer-aided prediction of properties (CAPP) are quite useful to find out new candidates for biological testing as a rational approach. This processes are helping to make novel drug discovery process (NDDP) is highly efficient.
This (AVE) is goal-oriented, and cost-effective. An extracted compound of Turmeric (Curcuma longa L.) is one important species of herbal plants was estimated for its inhibition properties against the SARS-CoV-2. Protease enzymes in in Silico approach having an unique potentiality effect. We discovered the best-targeted compound in the World for first time. We figure out the interaction between the molecules of natural origin compounds and the protein of COVID-19 through the molecular docking process having a greater impact. The inhibition of the main protease enzyme (MPE) is very important to target the COVID-19 infections according to of our study and experience. All the compounds from Curcuma longa L. (Zingiberaceae family) screened for the inhibition of Mpro protein through in silico methods. We obtained from molecular docking report (MDR) is out of 245 molecules of natural origin the derivative (NOD) of Curcumin are one of the best compounds. We determined through molecular docking and hydrogen bonding with interaction are proposed as one of the novel inhibitor for the COVID-19 is the main protease enzyme (MPE). We demonstrated through the SwissADME online server tools that all sixteen molecules have better “drug-likeness” than control and does not violate any Ghose, Lipinski, Egan, Veber or Muegge rules till date.
We first time reported that the derivatives of Curcuma longa may play an important role in the inhibition of COVID-19 Mpro through in silico study. Curcumalonga L. compounds showed the tighter binding affinity at main protease (Mpro) active site among the thirty six derivatives. Based on the molecular docking and hydrogen bonding of 16 compounds among 245 are very interesting for further investigation to propose these new molecules against main protease of SARS-CoV-2. All sixteen compounds except Tetrahydroxycurcumin, Hopenone I have better “drug-likeness” than the control chloroquine. A ‘BOILEDegg evaluation’ is predicting all molecules except molecule 4 (Tetrahydroxycurcumin) higher than the gastrointestinal absorption than the control. Above all the compounds not effluxed by P-glycoprotein (P-gp). There is a good lipophilicity properties except in the two compounds (4″-(4″‘-hydroxyphenyl-3-methoxy)-2″-oxo-3″-butenyl-3-(4’-hydroxyphenyl)-propenoate and Hopenone I). All the compounds had not substrate CYP enzymes not in the moderate synthetic accessibility of all the compounds. It provides an excellent medicinal impact for scientist and doctor with opportunities for synthesis of numerous analogues. The presence of sixteen inhibitor in a single natural product is indicating that potential value of COVID-19 virulence and these are the best compounds for the therapeutic value against COVID-19. We found and shown that good activity against the Mpro may be one unique enzyme for targeting as the drug of choice in near future for the benefit of the common public.