PASS(prediction of activity spectra) [28] is an online server based on thestructure of a compound uses to predicts almost 900 activities. According to PASSanalysis antidyskinetic activity for the logain with Pa (probability tobe active) value of 0.886.
From calculated activity Mucomembranous protector value .842 shows title compound inhibit anybacteria inside mucus and protect cell for liver disorder. Loganin sows activity for Anti-seborrheics (0.891) are drugs effective in seborrheicdermatitis (dandruff).[29] Selenium sulfide, zinc pyrithione, corticosteroids, imidazoleantifungals,and salicylic acid are common anti-seborrheics. Selenium sulfide recognized to reduce aridness of scalp and folliculitis perform as an anti-keratolytic.
[30] This is noted that whole toxicity can appearif this is applied to exasperated skin. Logaininhibits any toxicity in case of bacterial attack on exasperated skin .Title compound is active againstCYP2C12 substrate. CYP2C12 gene goes to cytochrome family whose appearance isliver-specific and controlled at the transcriptional level by evolution hormone[31].Designing new antidyskinetic agents wants theempathy of targets which when repressed can kill the effected cells. PAPNON andPAPN2 receptor is recognized as an efficient target, for interaction withLoganin. To execute this the molecular docking simulation of the Logain with PAPNON and PAPN2receptor could done by Swiss dock online server. The three dimensional (3D)structure of protein was found from Protein Data Bank (PDB ID: 3PBL).
Thymidylate kinase (PAPN2)60-fold abridgedphosphorylation rate of azidothymidine (AZT) monophosphate (AZTMP), thepartially activated AZT metabolite, by human thymidylate kinase (TMPK) severelylimits the efficacy of this anti-HIV drug. Crystal structures of different TMPKnucleotide complexes show that steric hindrance by the azido group of AZTMP whichprevents formation of the catalytically active closed conformation of theP-loop of TMPK. The configuration of HEMOGLOBIN (VAL BETA1 MET, TRP BETA37 TYR) MUTANT(PAPNONE) is deoxy forms of fourrecombinant hemoglobins in which Trp37(C3) beta is substituted with Tyr(betaW37Y), Ala (betaW37A), Glu (betaW37E), or Gly (betaW37G) . SwissDock can analyse protein-ligand docking, supercilious the legend is rigid, andit can overlay pairs of molecule using only information of their 3D shapes. Thedocking score can beapproached to an interaction energy value (e-value), which we pursue tominimize.
As negative the e-value increases the efficient will be thedocking process increases. We have computed molecular docking to getunderstanding into the potential target of PAPNON and PAPN2 receptor forbinding with logain. Memorandum that it is just a model that may deliver thebinding affinity of a specific spot in terms of e-value. The docking oftitle compounds PAPNON and PAPN2 receptor is showed in Figure 4.The total e-value obtained is ?2331.83A.U.
for PAPNON and ?1655.497A.U.for the PAPN2. This result shown that that PAPNON is more effectively bind thanPAPN2 with Logain.
Fig-5 Docking of PAPNON andPAPN2 Protein with Logain Table-2Biological Activity parameter of LoganinPa>.70 S.No.
Activity probability 1 Mucomembranous protector 0.842 2 Anesthetic general 0.802 3 Antiseborrheic 0.891 4 Sugar-phosphatase inhibitor 0.837 5 Ubiquinol-cytochrome-c reductase inhibitor 0.
788 6 Aspulvinone dimethylallyltransferase inhibitor 0.928 7 CYP2C12 substrate 0.886 ConclusionInthis paper we study chemical and biological activity of logain calculated bycombination of DFT/B3LYP method and 6-311G (d, p) basis set. Hydrogen bondingand other topological parameter of Logain calculated with help of AIMALLsoftware .
In these studies our finding indicates that out of fiveintermolecular interactions four are medium strength. Biological activity showsthat PAPNON is more effective bind with logain as compare to PAPN2.
