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International Journal of Pharmaceutical InvestigationNOW IN
Article

Computational Simulation of Monoamine Oxidase (PDB ID: 2BXR) “Molecular Docking, Molecular Dynamics, and 3D-QSAR Analysis of 10H-Phenothiazin-1-yl Derivatives Targeting Enzymes”

Sanket Keshav Tambe1★, Rohit Jaysing Bhor1, Sagar Dattatray Magar1, Mayur Shivaji Bhosale1, Shubham Popatrao Mankar1, Datta Macchindra Abhale3, Sachin Tukaram chavan4, Gaurav Subhash Damre2★ Corresponding author

  1. 1Department of Pharmaceutical Chemistry, Pravara Rural College of Pharmacy, Pravaranagar, Rahata, Ahmednagar, Maharashtra, INDIA.
  2. 2Department of Pharmacy Practices, Pravara Rural College of Pharmacy, Pravaranagar, Rahata, Ahmednagar, Maharashtra, INDIA.
  3. 3Department of Quality Assurance, Dr. Kolpe Institute of Pharmacy, Kolpewadi, Kpoergaon, Ahilayanagar, Maharashtra, INDIA.
  4. 4Department of Pharmacognosy, Dr. Kolpe Institute of Pharmacy, Kolpewadi, Kpoergaon, Ahilayanagar, Maharashtra, INDIA.

CORRESPONDENCE

Sanket Keshav Tambe

Department of Pharmaceutical Chemistry, Pravara Rural College of Pharmacy, Pravaranagar, Rahata, Ahmednagar, Maharashtra, INDIA.

Sankettambe77.st@gmail.com

Received: 11-05-2026; Revised: 03-06-2026; Accepted: 29-07-2026.

Volume 16, Issue 4 · pp. 1696–1718 · PUBLISHED 2026 · DOI: 10.5530/ijpi.20260011

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ABSTRACT

Background: This study focuses on the computational (in silico) analysis of 1H-phenothiazine derivatives to estimate their pharmacological potential, particularly as inhibitors of monoamine oxidase (PDB ID: 2BXR), an enzyme linked to depression. Using assorted computational methods, the study investigates structure-activity relationships and predicts the impact of structural changes on drug effectiveness. Results show that several compounds demonstrated significant cytotoxic activity against depression-related targets, suggesting promising inhibitory and anti-inflammatory properties. This work attempts to examine the inflammatory and enzyme-inhibitory properties of a novel series of 1H-phenothiazin derivatives in order to determine whether they may be used as multi-action therapeutic drugs. Combi Lab studies and 3D-QSAR were carried out using the Molecular Design Suite. Molecular docking analysis was conducted using Schrodinger Maestro. Out of the sixteen compounds made utilizing a Combinatorial technique, five compounds (PS6; PS5; PS11; PS13, and PS15) showed greater projected biological activity compared to the dataset’s most active molecule. The amino acid residues on monoamine oxidase (PDB ID: 2BXR) (PDB: 3LN1), including Val-349, Tyr-385, Phe-518, Trp-387, Gly-526, Tyr348, Met-522, Leu-352, Phe381, Leu-384, and Tyr-385 were in close proximity to these substances.

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    Tambe, S. K., Bhor, R. J., Magar, S. D., Bhosale, M. S., Mankar, S. P., Abhale, D. M., chavan, S. T., & Damre, G. S. (2026). Computational Simulation of Monoamine Oxidase (PDB ID: 2BXR) “Molecular Docking, Molecular Dynamics, and 3D-QSAR Analysis of 10H-Phenothiazin-1-yl Derivatives Targeting Enzymes”. International Journal of Pharmaceutical Investigation, 16(4), 1696–1718. https://doi.org/10.5530/ijpi.20260011