An in-silico Evaluation of Active Pharmaceutical Ingredients in Cough Syrups against Mycobacterium Tuberculosis and Correlation of Energetics with ADMET Properties
نویسندگان
1 P.G and Research Department of Chemistry, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras, 833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
2 P.G and Research Department of Chemistry, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras, 833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
3 Department of Biotechnology, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras, 833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
4 P.G and Research Department of Chemistry, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras, 833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
5 Department of Chemistry and Biosciences, Srinivasa Ramanujan Centre, SASTRA Deemed University, Kumbakonam 612 001, Tamil Nadu, India
6 Department of Biochemistry, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras),833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
7 P.G and Research Department of Chemistry, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras, 833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
8 P.G and Research Department of Chemistry, Dwaraka Doss Goverdhan Doss Vaishnav College (Autonomous), University of Madras, 833, Gokul Bagh, E.V.R. Periyar Road, Arumbakkam, Chennai 600106, Tamil Nadu, India
doi
10.48309/jmcs.2026.547956.2872چکیده
A bacterial infection causes tuberculosis (TB), a general ailment that primarily affects the lungs but can also extend to the spine, brain, and kidney. The primary symptom results from coughing, cause chest pain, congestion, and blood in the cough. Although coughing is not the actual cause of tuberculosis (TB), it is typically a sign of active TB and the body's response to the bacterial infection. Mycobacterium Tuberculosis (M-TB), is still responsible for millions of deaths globally, and its prevalence is influenced by environmental, food, and sanitation variables. To optimize the therapeutic efficacy of cough syrups for treating different forms of cough, particular combinations of active pharmaceutical ingredients (APIs) are used in their formulation. The cough reflex treated by antitussives, which primarily target the cough emanating bacteria. With the aid of Auto Dock 4 software and visualization by BIOVIA Discovery studio tool, molecular docking,a legitimate computational technique to screen potential interactions, binding affinities, and energetics of an M-TB protein (PDB ID: 6IEO) with 11 distinct APIs found in commercial cough syrups were carried out. The study examined the molecular behavior of each API separately as well as in combination to assess any potential synergistic effects. Compared to creating novel chemical entities, investigating their effectiveness against M-TB offers a more economical and efficient repurposing approach.The stability of M-TB-API complex is governed by bimolecular interactions existing between the amino acids in M-TB and APIs, in addition to energetics. According to an analysis of current formulations, there are API combinations that exist based on their molecular binding characteristics, which may have an impact on their pharmacological efficacy based on their ADMET characteristics. The article offers insightful information about the energetic and structural principles that guide the formulation of cough syrup, which would aid the mankind in the pharmaceutical industry choose the best active ingredients.
