Exploring the Interactions of Anesthetic Drugs with Glycine Receptor Subunit Alpha 1 (GLRA1) by Density Functional and Molecular Docking Studies

1. Md. Solayman
Student of Biochemistry and Molecular Biology, Jahangirnagar University, Savar,
Dhaka-1342
Research Assistant of Green Research Centre, 38 Green Road, Dhaka (West)-1205
Exploring the Interactions of Anesthetic Drugs with
Glycine Receptor Subunit Alpha 1 (GLRA1) by
Density Functional and Molecular Docking Studies
“Anesthesia: Without it, Surgery Would Suck” -Troy Vaden

2. First in the world to publicly and
successfully demonstrate the use of
ether anesthesia for surgery at
Massachusetts General Hospital on
patient, Edward Gilbert Abbott.
It was 16 October 1846.
Discovered by William T. G. Morton
(1819-1868).
Hyoscine
Cannabis
Cocain
Alcohol
History of Anesthetic Drugs Discovery
 Opium

3. Ether Enflurane
Study Design
Modified
Enflurane
Desflurane Isoflurane Sevoflurane
C O ClFH
 Drugs Optimization by Gaussian 09
Packages
 DFT (B3LYP)
 Midix Basis
Fig. 1: Anesthetic drug molecules with proposed one.

4. Docking and non-bonding Interaction Analysis
Fig. 2: Human Glycine receptor Subunit alpha – 1 (GLRA1)
Enflurane-GLRA1 Modified Enflurane-GLRA1
 AutoDock Vina
(v. 1.5.6)
 Discovery Studio
(v. 4.1)

5. Pharmacokinetic Study
Predicted by
 FAFDrug3: Molecular descriptors
 PreADMET: PPB capacity
 AdmetSAR: ADMET parameters in human body
 Metaprint 2D: Metabolic Sites
 ADME-Tox properties (absorption, distribution, metabolism,
excretion and toxicity)
Fig. 4: Atoms marked with Red color have
the highest frequency of metabolism
Fig. 3: Modified enflurane has
positive response to BBB

6. Thank You
We always expect proper recovery from anesthetic
condition after medical procedure…