Synthesis, Characterization and Molecular Docking Study of Erlotinib Linked  1,2,3-Triazole Derivatives

Archana S. Nawale; Pramod S. Phatak; Adinath D. Badar; Amardeep R. Jadhao; Kiran F. Shelke

doi:10.9734/ajocs/2026/v16i3448

Research Article Open access CC BY 4.0

Synthesis, Characterization and Molecular Docking Study of Erlotinib Linked 1,2,3-Triazole Derivatives

Archana S. Nawale, Pramod S. Phatak, Adinath D. Badar, Amardeep R. Jadhao, Kiran F. Shelke

Asian Journal of Chemical Sciences · pp. 48–62 · Published 16 May 2026

10.9734/ajocs/2026/v16i3448

Abstract

A novel series of Erlotinib-linked 1,2,3-triazole derivatives 4(a–g) was designed and synthesized via Cu(I)-catalyzed azide–alkyne cycloaddition (click chemistry). The synthesized compounds were structurally confirmed using 1H and 13C NMR spectroscopy. Considering the pharmacological relevance of triazole scaffolds, molecular docking studies were performed against the mycobacterial enoyl-acyl carrier protein reductase (InhA, PDB ID: 4TZK), a validated target for antitubercular drug discovery. All compounds exhibited favorable binding affinities, supported by key hydrogen bonding and hydrophobic interactions within the active site. Furthermore, 100 ns molecular dynamics (MD) simulations demonstrated the stability of protein–ligand complexes, as evidenced by RMSD, RMSF, and interaction analyses. The results suggest that these hybrids represent promising scaffolds for further antitubercular optimization.

Erlotinib 1,2,3-Triazole Click Chemistry Molecular Docking InhA Molecular Dynamics

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Archana S. Nawale, Pramod S. Phatak, Adinath D. Badar, Amardeep R. Jadhao, Kiran F. Shelke (2026). Synthesis, Characterization and Molecular Docking Study of Erlotinib Linked 1,2,3-Triazole Derivatives. Asian Journal of Chemical Sciences , 48–62. https://doi.org/10.9734/ajocs/2026/v16i3448

Affiliations

Archana S. Nawale — Department of Chemistry, Late Pushpadevi Patil Arts & Science College, Risod Dist. Washim (MS), India.
Pramod S. Phatak — Department of Chemistry, Late Pushpadevi Patil Arts & Science College, Risod Dist. Washim (MS),India.
Adinath D. Badar — Department of Chemistry, Late Pushpadevi Patil Arts & Science College, Risod Dist. Washim (MS), India.
Amardeep R. Jadhao — Department of Chemistry, Late Pushpadevi Patil Arts & Science College, Risod Dist. Washim (MS), India.
Kiran F. Shelke — Department of Chemistry, Late Pushpadevi Patil Arts & Science College, Risod Dist. Washim (MS), India.

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