MOLECULAR DESCRIPTION CALCULATION AND PREDICTION OF

BIOLOGICAL ACTIVITY AND TOXICITY.

AIM:
To calculate the molecular description and molecular properties and Biological
activity and toxicity prediction through online tools.
PRINCIPLE:
Pharmacology has deal with bioactive products since the very beginning. Consequently,
many
rules and models with possible application in other fields have been developed through the
years.Here in we present the results obtained in a SAR study carried out using different drug
molecule and their molecular derivatives .Changes in the bioactivity adjust to Lipinskis rule
of five (1): active compounds present molecular weights, logP values, and number of
hydrogen donor and acceptors bonds within the limits proposed for drugs. Moreover, lineal
side chains activities present a quadratic dependence of logP, adjusting the parabolic
mathematical model proposed by Hansch (2) when lipophilia is the main factor governing the
changes in the activity. Such results not only enhances the importance of lipofilia in the
activity.
Lipinski's Rule of Five is a rule of thumb to evaluate druglikeness, or determine if a
chemical compound with a certain pharmacological or biological activity has properties that
would make it a likely orally active drug in humans. The rule was formulated by Christopher
A. Lipinski in 1997, based on the observation that most medication drugs are relatively small
and lipophilic molecules.
The rule describes molecular properties important for a drug's pharmacokinetics in the human
body, including their absorption, distribution, metabolism, and excretion ("ADME").
However, the rule does not predict if a compound is pharmacologically active.
The rule is important for drug development where a pharmacologically active lead structure
is optimized step-wise for increased activity and selectivity, as well as drug-like properties as
described by Lipinski's rule. The modification of the molecular structure often leads to drugs
with higher molecular weight, more rings, more rotatable bonds, and a higher lipophilicity.
Lipinski's rule says that, in general, an orally active drug has no more than one violation of
the following criteria:
Not more than 5 hydrogen bond donors (nitrogen or oxygen atoms with one or more
hydrogen atoms)
Not more than 10 hydrogen bond acceptors (nitrogen or oxygen atoms)
A molecular weight under 500 daltons
An octanol-water partition coefficient

log P less than 5
Note that all numbers are multiples of five, which is the origin of the rule's name.
PROCEDURE:
Choose any disease treating single drug molecule
Find out the similar structure of TEN drug molecule from PubChem molecular
database.
Observe the database information and collect valuable source.
Save the molecule in SDF format.
Open MOLINSPIRATION (or) SuperPred open source online software.
Paste your selected drug molecule in smile format file.
Observe the result and note down your observation to find out selected molecular
properties result to accept the Lipinski rule.
To predict biological activity and toxicity use the given software
EPADSSTOX
Metaprint 2D-React
LAZAR Toxicity predictions
TOXPREDICT
Virtual computational chemistry laboratory
STITCH
NMR SPECTRA lookup

RESULT:
The selected TEN different drug small molecules .number of
molecule was found to be satisfies the Lipinskis rule five.

The molecular properties molecular descriptors and biological activity and toxicity are
predicted by tools what we identified from online open source available software.