logainin

PASS
(prediction of activity spectra) [28] is an online server based on the
structure of a compound uses to predicts almost 900 activities. According to PASS
analysis antidyskinetic activity for the logain with Pa (probability to
be active) value of 0.886. From calculated activity Mucomembranous protector value .842 shows title compound inhibit any
bacteria inside mucus and protect cell for liver disorder.  Loganin sows activity for Anti-seborrheics (0.891) are drugs effective in seborrheic
dermatitis (dandruff).[29] Selenium sulfide, zinc pyrithione, corticosteroids, imidazole
antifungals,
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 appear
if this is applied to exasperated skin. Logain
inhibits any toxicity in case of bacterial attack on exasperated skin .Title compound is active against
CYP2C12 substrate. CYP2C12 gene goes to cytochrome family whose appearance is
liver-specific and controlled at the transcriptional level by evolution hormone
[31].Designing new antidyskinetic agents wants the
empathy of targets which when repressed can kill the effected cells. PAPNON and
PAPN2 receptor is recognized as an efficient target, for interaction with
Loganin. To execute this the molecular docking simulation of the Logain with PAPNON and PAPN2
receptor 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 abridged
phosphorylation rate of azidothymidine (AZT) monophosphate (AZTMP), the
partially activated AZT metabolite, by human thymidylate kinase (TMPK) severely
limits the efficacy of this anti-HIV drug. Crystal structures of different TMPK
nucleotide complexes show that steric hindrance by the azido group of AZTMP which
prevents formation of the catalytically active closed conformation of the
P-loop of TMPK. The configuration of HEMOGLOBIN (VAL BETA1 MET, TRP BETA37 TYR) MUTANT(PAPNONE) is deoxy forms of four
recombinant hemoglobins in which Trp37(C3) beta is substituted with Tyr
(betaW37Y), Ala (betaW37A), Glu (betaW37E), or Gly (betaW37G) . Swiss
Dock can analyse protein-ligand docking, supercilious the legend is rigid, and
it can overlay pairs of molecule using only information of their 3D shapes. The
docking score can be
approached to an interaction energy value (e-value), which we pursue to
minimize. As negative the e-value increases the efficient will be the
docking process increases. We have computed molecular docking to get
understanding into the potential target of PAPNON and PAPN2 receptor for
binding with logain. Memorandum that it is just a model that may deliver the
binding affinity of a specific spot in terms of e-value. The docking of
title 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 than
PAPN2 with Logain.

               Fig-5 Docking of PAPNON and
PAPN2 Protein with Logain

                                 Table-2

Biological Activity parameter of Loganin
Pa>.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

Conclusion

In
this paper we study chemical and biological activity of logain calculated by
combination of DFT/B3LYP method and 6-311G (d, p) basis set. Hydrogen bonding
and other topological parameter of Logain calculated with help of AIMALL
software .In these studies our finding indicates that out of five
intermolecular interactions four are medium strength. Biological activity shows
that PAPNON is more effective bind with logain as compare to PAPN2.