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INTERNATIONAL JOURNAL OF CREATIVE RESEARCH THOUGHTS - IJCRT (IJCRT.ORG)
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ISSN Approved Journal No: 2320-2882 | Impact factor: 7.97 | ESTD Year: 2013
Call For Paper - Volume 14 | Issue 3 | Month- March 2026
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Paper Title
COMPUTATIONAL DESIGN AND EVALUATION OF 2-METHYL INDOLE DERIVATIVES AS AROMATASE INHIBITORS FOR BREAST CANCER THERAPY
Authors
Fida Fathima, Rasmiya Shirin, T. P. Sahadiya, K.Sahma, I P Shamna
Keywords
Aromatase inhibitors, Breast cancer therapy, 2-Methyl indole derivatives, molecular docking and protein.
Abstract
Aromatase, a key enzyme in estrogen biosynthesis, is a critical therapeutic target for hormone-dependent breast cancer. This study aimed to design novel 2-methyl indole derivatives as aromatase inhibitors using in silico strategies. Fifty-one ligands were computationally designed, and their drug-likeness, ADME properties, binding affinity (via molecular docking), and toxicity were evaluated. Ligand 41 exhibited the highest docking score (-7.5 kcal/mol) with four hydrogen bonds to the aromatase active site (PDB:3S7S) and lower toxicity (Class V, LD50: 2125 mg/kg) compared to the reference compound (6-chloro-5-cyano-2-methyl indole; docking score: -6.0 kcal/mol, Class IV toxicity). All ligands adhered to Lipinski's Rule of Five, indicating favorable oral bioavailability. These results highlight ligand 41 as a promising candidate for further development as a potent and safer aromatase inhibitor.
IJCRT's Publication Details
Unique Identification Number - IJCRT2502643
Paper ID - 277781
Page Number(s) - f457-f476
Pubished in - Volume 13 | Issue 2 | February 2025
DOI (Digital Object Identifier) -
Publisher Name - IJCRT | www.ijcrt.org | ISSN : 2320-2882
E-ISSN Number - 2320-2882
Cite this article
Fida Fathima, Rasmiya Shirin, T. P. Sahadiya, K.Sahma, I P Shamna, "COMPUTATIONAL DESIGN AND EVALUATION OF 2-METHYL INDOLE DERIVATIVES AS AROMATASE INHIBITORS FOR BREAST CANCER THERAPY", International Journal of Creative Research Thoughts (IJCRT), ISSN:2320-2882, Volume.13, Issue 2, pp.f457-f476, February 2025, Available at :http://www.ijcrt.org/papers/IJCRT2502643.pdf
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Volume 14 | Issue 3
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Volume 14 | Issue 3
Last Date :
31-Mar-2026
Submit Manuscript Online Impact Factor: 7.97 Review Results : Within 02-03 Days Paper Publication : Within 02-03 Days
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ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
ISSN and 7.97 Impact Factor Details
ISSN: 2320-2882 Impact Factor: 7.97 and ISSN APPROVED Journal Starting Year (ESTD) : 2013
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