Related Experiment Video
Updated: Jan 31, 2026

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
Published on: May 20, 2020
Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole
G P Sheeja Mol1, D Aruldhas2, I Hubert Joe3
1Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli 627 012, Tamil Nadu, India; Department of Physics & Research Centre, Nesamony Memorial Christian College, Marthandam 629165, Tamil Nadu, India.
Abstract:
The main objective of the study is to analyze the structural behaviour and fungicidal activity of clotrimazole by experimental and theoretical spectroscopic techniques. Its computational results are correlated with three triphenyl imidazole derivative compounds. The clotrimazole-water complexes formed by hydrogen bonding interactions are investigated at the B3LYP/6-311G(d,p) level. The distributions of the vibrational bands are carried out with the help of normal coordinate analysis (NCA). Hirshfeld surface analysis of clotrimazole is done and the obtained finger print plots reveal the interactions within the compound. The stability of the compounds in water has been investigated by using molecular dynamics simulation (MDS). Molecular docking is done on the compounds in comparison with the native ligand (Lanosterol 14α-demethylase) and standard drug (fluconazole) to study the hydrogen bond energy interaction. The antifungal activity of clotrimazole is analyzed by using two fungal pathogens.
More Related Videos
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
05:57Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
Published on: April 26, 2024
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
Cholinergic Antagonists: Chemistry and Structure-Activity Relationship
Adrenergic Agonists: Chemistry and Structure-Activity Relationship
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of...
Local Anesthetics: Chemistry and Structure-Activity Relationship
Eukaryotic Transcription Activators
The binding domains are capable of recognizing and interacting with regulatory sequences on the DNA. These...
Co-activators and Co-repressors