In Silico Molecular Modeling Studies on Novel Imidazole Derivatives and Their Potential Anti-Tubercular Activities Utilizing Advanced CADD Tools
Year: 2025
Type: article
Abstract: Tuberculosis or TB, is extremely contagious diseases globally that can affect the life of people. Historically, it was regarded as an epidemic. Although TB is now treatable, many patients still endure long-term suffering, and some may die from the disease. The primary causative agent is a gram-positive bacterium called Mycobacterium tuberculosis. Studying novel anti-tubercular agents is essential for effective TB treatment. The bacteria spread through the air via droplets released when an infected person coughs, sneezes, or speaks. Others can inhale these droplets, leading to the transmission of the disease. The most important cum common symptoms of TB are chest pain, tightness chest, coughing up blood, fever, dry cough, and continuous weight loss. Multiple studies have examined the pathophysiology of TB and the receptors involved in the disease. Directly Observed Therapy (DOT) is available, utilizing first- and second-line antibiotics for long-term treatment. Resistance develops when patients stop taking their medications without medical supervision or when the bacteria become resistant due to prolonged exposure to treatments. This study primarily focuses on in silico molecular modeling and drug discovery of novel substituted imidazole derivatives to evaluate their potential anti-tubercular activities. A comprehensive approach has been undertaken, including molecular docking, pharmacokinetic analysis, and toxicity profiling. Ongoing research aims to design newer molecules using in silico computer-aided drug design (CADD) methodologies. This paper highlights research studies related to the discovery of new imidazole-substituted compounds through in silico molecular modeling techniques.
Author: Ankita Biswas*, Somenath Bhattacharya, Soumallya Chakraborty
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6911896094
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