KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 https://bestjournal.
id/index.
php/kovalen In Silico Analysis of Imidazole Derivatives Targeting Estrogen Receptor Alpha (ER) as Anti-Breast Cancer Candidates Atika Suri.
Okta SuryaniA Department of Chemistry.
Faculty of Mathematics and Natural Sciences.
Universitas Negeri Padang.
Jl.
Prof.
Dr.
Hamka.
Air Tawar.
Padang, 25131.
Indonesia.
Abstract.
Breast cancer is one of the leading causes of mortality among women worldwide and is frequently associated with the overexpression of Estrogen Receptor alpha (ER).
This study aimed to evaluate the potential of imidazole derivatives as anticancer candidates targeting ER (PDB ID: 3ERT) using an In Silico approach.
Ten imidazole derivatives were analyzed through LipinskiAos Rule of Five screening.
ADMET prediction, and molecular docking studies, with 4-hydroxytamoxifen employed as the positive control.
Lipinski screening indicated that all compounds met the drug-likeness criteria.
ADMET prediction revealed that most compounds exhibited good intestinal absorption (HIA > 85%) and adequate Caco-2 permeability, with no predicted hepatotoxicity.
Molecular docking results showed that all compounds had RMSD values below 2 yI, indicating stable interactions with the Among the tested compounds, 1-.
-Phenyl-2-propoxyethy.
-1H-imidazole demonstrated the best binding affinity (-6.
3103 kcal/mo.
among the imidazole derivatives.
however, this value remained lower than that of the positive control, 4-hydroxytamoxifen (-8.
6492 kcal/mo.
, which served as the primary benchmark for binding affinity LigandAereceptor interactions involved key amino acid residues within the active site of the 3ERT Based on these findings, 1-.
-Phenyl-2-propoxyethy.
-1H-imidazole .
shows potential as a promising breast anticancer candidate and is recommended for further investigation through In vitro and in vivo experiments are required to verify its biological activity and evaluate its safety profile.
Keywords: Imidazole, breast cancer, 3ERT, molecular docking.
ADMET, in silico.
Abstrak.
Kanker payudara merupakan salah satu penyebab utama kematian pada wanita di seluruh dunia dan sering dikaitkan dengan overekspresi Estrogen Receptor alpha (ER).
Penelitian ini bertujuan untuk mengevaluasi potensi senyawa turunan imidazol sebagai kandidat antikanker yang menargetkan ER (PDB ID: 3ERT) menggunakan pendekatan in silico.
Sebanyak sepuluh senyawa turunan imidazol dianalisis melalui skrining LipinskiAos Rule of Five, prediksi ADMET, serta molecular docking, dengan 4-hidroksitamoksifen digunakan sebagai kontrol positif.
Hasil skrining Lipinski menunjukkan bahwa seluruh senyawa memenuhi kriteria drug-likeness.
Prediksi ADMET menunjukkan bahwa sebagian besar senyawa memiliki absorpsi usus yang baik (HIA > 85%) dan permeabilitas Caco-2 yang memadai, serta tidak menunjukkan potensi hepatotoksisitas.
Hasil molecular docking menunjukkan bahwa seluruh senyawa memiliki nilai RMSD di bawah 2 yI, yang mengindikasikan interaksi yang stabil dengan reseptor.
Di antara senyawa yang diuji, 1-.
-Phenyl-2-propoxyethy.
-1H-imidazole menunjukkan afinitas ikatan terbaik (Oe6,3103 kcal/mo.
di antara turunan imidazol.
namun nilai ini masih lebih rendah dibandingkan kontrol positif 4-hidroksitamoksifen (Oe8,6492 kcal/mo.
, yang digunakan sebagai tolok ukur utama dalam perbandingan afinitas ikatan.
Interaksi liganAereseptor melibatkan residu asam amino penting pada sisi aktif protein 3ERT.
Berdasarkan hasil tersebut, 1-.
-Phenyl-2-propoxyethy.
-1H-imidazole .
berpotensi sebagai kandidat antikanker payudara yang menjanjikan dan direkomendasikan untuk penelitian lanjutan melalui uji in vitro dan in vivo guna memverifikasi aktivitas biologis serta mengevaluasi profil keamanannya Kata kunci: Imidazol, kanker payudara, 3ERT, molecular docking.
ADMET, in silico.
Received: March 6, 2025.
Accepted: April 24,2026 Citation: Suri.
, and Suryani.
In Silico Analysis of Imidazole Derivatives Targeting Estrogen Receptor Alpha (ER) as AntiBreast Cancer Candidates.
KOVALEN: Jurnal Riset Kimia, 12.
, 10-22.
Corresponding author E-mail: okta.
os@fmipa.
https://doi.
org/10.
22487/kovalen.
2477-5398/ A 2026 Suri and Suryani This is an open-access article under the CC BY-SA license.
KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani INTRODUCTION antimicrobial activities (Abdullah et al.
, 2.
Cancer is the second leading cause of The imidazole group is highly effective in binding various proteins in organisms through diseases, contributing approximately 15% to the limited interactions formed that arise from global mortality (Sharfalddin & Hussien, 2.
the unique structural characteristics of the In general, there are about thirteen major types imidazole scaffold, which is distinguished by its of cancer.
Among women, breast cancer is one electron-rich nature.
(Gopalakrishnan et al.
of the most common types, mainly due to The imidazole ring, commonly found in hormonal stimulation of highly sensitive breast cells and the high levels of estrogen in the compounds, is one of the most significant female body (Zagouri et al.
, 2.
Breast nitrogen-containing cancer ranks as the second most common heterocyclic frameworks (Zheng et al.
, 2.
cancer worldwide (Bae et al.
, 2.
However.
Imidazole five-membered effective and specific therapeutic options for heterocyclic compounds that serves as a core breast cancer are still limited (Bai et al.
, 2021.
structure in various natural products and Sharma (Zhang.
This heterocyclic compound exhibits a wide range of chemotherapeutic agents with lower toxicity levels very important.
Most breast cancers respond to hormonal therapy and express anticancer activities (P.
Sharma et al.
, 2.
estrogen receptors (ER) and progesterone Imidazole, characterized by a dipole moment of receptors (PR) (Dandawate et al.
, 2.
Each 6 D, is highly polar and readily soluble in year, breast cancer affects about 2.
3 million women worldwide and in 2022 it was estimated demonstrating the ability to act as both an acid and a base.
Its aromatic classification is equivalent to 15% of all cancer-related deaths associated with the presence of a A-electron among women.
The incidence of breast cancer sextet, consisting of a pair of electrons from the continues to increase globally in almost all protonated nitrogen and four electrons from the countries, although its prevalence is higher remaining ring atoms (Burungale Swati, 2.
among women living in industrialized regions.
The importance of the imidazole ring arises In addition to age and sex, nearly half of breast from its structure containing two nitrogen cancer cases occur in women who do not have atoms, one of which can readily coordinate with specific risk factors (Health, 2.
various metal ions.
Numerous studies have 670,000 This reported that imidazole derivatives possessing demonstrates a wide range of pharmacological hydrogen-bond donor groups exhibit cytotoxic Imidazole For (Boryski et al.
, 1988.
Sharma et al.
, 2.
bactericidal properties, while vinyl imidazole Numerous imidazole complexes have been prepared through reactions with various metals, imidazoline exhibits antileishmanial and other including new complexes Incorporating an KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani imidazole ring derived from Schiff base with systematic variations in substituents, compounds that have been synthesized by including phenyl, halogen, methoxy, hydroxyl, many researchers (Desai D G, 2.
, as well and alkoxy groups, to enable a focused as coordination polymers employing imidazole derivatives are used to generate imidazole- (SAR) analysis.
This approach allows a clearer based polymer complexes (Nath & Baruah, understanding of how steric, electronic, and structureAeactivity ligandAereceptor Ligands and metal ions are important interactions and drug-like properties.
The in components in the design of new anticancer silico approach is employed as an initial drugs and therapies through their interactions strategy to predict the biological potential of with oncogenic viruses (Turel & Kljun, 2.
Imidazole plays an important role as both a validation (Gazpersz et al.
, 2.
complete component and a partial part of binding sites for various transition metal ions (Mukherjee This MATERIAL AND METHODS Materials and Instrumentation investigates the properties and in silico The instruments used in this study bioactivity of several metal complexes formed consisted of hardware in the form of a laptop from reactions between imidazole-derived and software in the form of the Molecular ligands and various transition metals.
Operating Environment (MOE) 2019.
Previous research conducted by (Faris et , 2.
reported that synthesized imidazole derivatives exhibited biological activity and were tested on various cell lines, supported by molecular docking studies to explain the ligandAetarget However, the study did not specifically focus on candidate selection was not carried out in the context of breast cancer and did not integrate drug-likeness ADMET prediction as an early screening strategy.
Therefore, this study offers novelty by aiming to rationally evaluate and select simple imidazole derivatives as potential breast anticancer ER integration of molecular docking.
LipinskiAe Veber rules, and ADMET analysis to identify compounds with favorable binding affinity and The Procedure Protein preparation Preparation of the 3D crystal structure of Estrogen Receptor Alpha (ER) from the Protein
Data
Bank
(PDB
ID:
3ERT)
https://w.
org/structure/3ERT.
Protein preparation was carried out using the Quick Prep module implemented in the Molecular Operating Environment (MOE).
All crystallized molecules, crystallized ligands, and non-essential ions were removed.
The Quick Prep workflow automatically adds hydrogen atoms, assigns appropriate protonation states minimization using the AMBER10 force field, resulting in a stable protein conformation suitable for docking studies.
compounds were chosen as a structurally coherent series of simple imidazole derivatives KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani Ligand preparation Drug-likeness and ADMET prediction Drug-likeness 10 isolated imidazole derivative compounds, namely 4,5-diphenyl-1H- 2-.
H-imidazol-1-y.
-1- https://swissadme.
ch/index.
php based on the 1-.
-chloropheny.
-2-.
H- Lipinski Rule of Five and Veber rules.
imidazol-1-y.
H-imidazol-1-y.
-1- Pharmacokinetic and toxicity profiles were .
-methoxypheny.
H-imidazol-1- predicted using SwissADME, pkCSM, and y.
-1-phenylethanol.
-chloropheny.
-2-.
H- ADMETlab imidazol-1-y.
H-imidazol-1-y.
-1- CYP450 .
-methoxypheny.
-ethoxy-2- phenylethy.
-1H-imidazole.
-phenyl-2- p ro p o x ye t h yl ) -1 H- i m id a zo le .
a n d 1 - ( 2 .
llylo x.
-2-ph enyle th y.
1H-imidazole, were selected as test ligands.
PubChem https://pubchem.
gov as SMILES codes and imported into MOE.
Each ligand was converted into a three-dimensional structure, protonated at physiological pH, and energyminimized using the AMBER10 force field to force-field prepared protein.
SwissADME
RESULT AND DISCUSSION
Prediction of LipinskiAos Rule of Five The drug-likeness evaluation of imidazole with 4-hydroxytamoxifen used as the positive Ligand structures were collected from derivatives was performed using the Lipinski Rule of Five and Veber parameters to predict the feasibility of these compounds as oral drug candidates (Zulqurnain et al.
, 2.
The Lipinski Rule of Five consists of five main criteria, one of which states that compounds with a molecular weight greater than 500 Da In addition.
A log P value above 5 indicates a high degree of lipophilicity in the Interaction analysis ProteinAeligand interaction analysis was performed using BIOVIA Discovery Studio Visualizer.
Key interactions, including hydrogen bonds, hydrophobic contacts.
AAeA stacking, and electrostatic interactions, were identified and visualized.
The interaction profiles were correlated with the docking S-score and RMSD values to analyze the stability of ligand binding and its orientation within the active site.
compound, which may result in strong binding to membranes, potentially hindering recognition by target enzymes and increasing the risk of The number of hydrogen bond donors and acceptors represents the potential of a compound to form hydrogen bonds.
Higher hydrogen-bonding capacity generally requires greater energy during absorption.
LipinskiAos Rule of Five is widely used to predict the membranes through passive diffusion and to evaluate their potential drug-likeness (Brito.
KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani Table 1.
Lipinski Rule of Five Results Compound Name 4,5-diphenyl-1Himidazole HDonor (<.
Lipinski Ro5 HLog Acceptor (<.
(<.
/mo.
(<.
Veber Rotatable PSA Bonds (<.
(C.
Bioavail Score 2-.
H-Imidazol-1-y.
-1phenyl 1-.
-Chloropheny.
H-imidazol-1-y.
h-imidazol-1-y.
-methoxy pheny.
H-Imidazol-1-y.
-1phenylethanol 1-.
-Chloropheny.
H-imidazol-1-y.
H-Imidazol-1-y.
-methoxy pheny.
KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani 1-.
-Ethoxy-2phenylethy.
-1Himidazole 1-.
-Phenyl-2propoxyethy.
-1Himidazole 1-.
-(Allylox.
-2phenylethy.
-1Himidazole 4-hydroxytamoxifen The results showed that all compounds Lipinski through biological membranes (Amelia et al.
molecular weight <500 g/mol, number of Veber hydrogen bond donors <5, number of hydrogen parameters, all compounds have a number of bond acceptors within the acceptable limit, and rotatable bonds within the acceptable limit Log P value <5.
The molecular weight range of (O.
, ranging from 2Ae6, as well as low Polar the imidazole derivative compounds was Surface Area (PSA) values of 27.
05Ae47.
28 yIA, 21Ae230.
which are far below the maximum limit of 140 hydroxytamoxifen, as the positive control, had yIA.
These low PSA values indicate that the a higher molecular weight of 387.
51 g/mol, but still remained within the Lipinski limit.
The Log membrane permeability and can more easily P values of all compounds were also within the penetrate cells, which is an important aspect for range of 1.
59Ae3.
69, indicating a balance breast cancer drug candidates.
Overall, the between lipophilic and hydrophilic properties, bioavailability score of 0.
55 for all compounds which supports their ability to be absorbed suggests that the tested imidazole derivatives g/mol.
KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani have good potential for oral bioavailability The compounds were then assessed based on (Grasianto et al.
, 2.
Thus, based on the their ADME and toxicity profiles.
levels using results presented in Table 1, all imidazole the SwissADME website.
Based on Table 2, the derivatives can be categorized as having a ADME results indicate that all imidazole derivative compounds demonstrate sufficiently development as breast anticancer candidates, good pharmacokinetic profiles to be considered particularly for the subsequent stage of ADMET as potential breast anticancer drug candidates.
The absorption parameters observed include ADMET Validation Caco-2 Active drug-likeness Human Intestinal Absorption (HIA) (Widiyana, 2.
favorable ADME properties and no toxic effects.
Table 2.
In Silico ADMET prediction results of imidazole derivative compounds Compound Name 4,5-diphenyl-1Himidazole 2-.
H-Imidazol-1y.
-1-phenyl Ethenone 1-.
-Chloropheny.
H-imidazol-1-y.
H-imidazol-1y.
-1-.
-methoxy pheny.
ethanone 2-.
H-Imidazol-1y.
-1-phenylethanol 1-.
-Chloropheny.
H-imidazol-1y.
ethanol 2-.
H-Imidazol-1y.
-1-.
-methoxy pheny.
ethanol 1-.
-Ethoxy-2phenylethy.
-1Himidazole 1-.
-Phenyl-2propoxyethy.
-1Himidazole 1-.
-(Allylox.
-2phenylethy.
-1Himidazole 4-hydroxytamoxifen
Pharmacokinetic Caco-2
HIA
m/sec (%) Metab
Excretion
Toxicity CYP3A
Clear
Ames
Hepatot
LD50
ol/k.
Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes Yes The results show that most compounds have Caco-2 values in the range of 1.
278Ae control, 4-hydroxytamoxifen, exhibited a Caco- 2 value of 1.
026 nm/sec, indicating moderate nm/sec.
KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani intestinal permeability relative to the tested receptor alpha (ER) and was used as the imidazole derivatives.
In addition, the HIA molecular target.
The 3ERT structure has been values of all compounds range from 85.
057% to widely used in docking studies and drug design 217%, indicating a high potential for oral due to its good resolution and the availability of The highest HIA values were a co-crystallized ligand that can serve as a reference for the validation process.
H-imidazol-1-y.
-1- phenylethanone and 2-.
H-imidazol-1-y.
-1-.
ethenone at 94.
217%, while the lowest value was found in 4,5-diphenyl-1Himidazole at 85.
In terms of metabolism, most compounds are predicted to interact with the CYP3A4 enzyme, suggesting that they may undergo hepatic metabolism via this major enzymatic From a pharmacokinetic perspective.
CYP3A4-mediated metabolism plays a crucial role in drug clearance and bioavailability.
While this may facilitate elimination and reduce the risk of accumulation, it also raises the potential Figure 1.
Visualization of the native ligand .
and re-docked ligand .
validation results for drugAedrug interactions, as CYP3A4 is Docking validation is generally performed involved in the metabolism of many clinically through a re-docking process by removing the used drugs.
Therefore, further studies are ligand from the crystal structure and then required to evaluate the metabolic stability and docking the ligand back into the active pocket interaction potential of these compounds in of the protein using the same parameters biological systems.
However, some compounds applied to the test compounds.
The In silico such as 1-.
-chloropheny.
-2-.
H-imidazol-1- approach using molecular docking is widely y.
ethanol 2-.
H-imidazol-1-y.
-1-.
- predict the methoxypheny.
ethanol show a AuNoAy result, bioactive compounds and target proteins, indicating that they may have a lower risk of thereby assisting in the discovery of new drug drugAedrug interactions through the CYP3A4 candidates (Gaspersz et al.
, 2.
In this pathway (Aslama et al.
, 2.
The excretion method, a docking validation step is performed parameter, represented by clearance values, to ensure the accuracy of the docking protocol, ranges from 0.
726 to 1.
062, indicating that which is evaluated based on the Root Mean these compounds have elimination capacities Square Deviation (RMSD) value between the within a reasonable range and do not show a ligand position obtained from re-docking and tendency for excessive accumulation in the the ligand position in the original crystal Docking Validation Molecular Docking Result Analysis In this study, the protein used was 3ERT.
Molecular docking analysis results are which is the crystal structure of the estrogen presented in Table 3.
Binding affinity serves as KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani an indicator to evaluate the interaction between values indicate stronger binding interactions.
the compounds and the target protein.
The (Ferreira et al.
, 2.
Based on the docking results show that the binding affinity values results obtained, all compounds show RMSD range from Oe5.
2776 to Oe6.
3103 kcal/mol, values below 2 yI, indicating that they possess valid docking poses and are acceptable for hydroxytamoxifen, exhibits the lowest affinity further analysis.
value (Oe8.
6492 kcal/mo.
More negative affinity Table 3.
Molecular docking results of bioactive compounds from imidazole derivatives Imidazole Derivative Compounds Binding Affinity .
cal/ RMSD
I) Ligand
Interactio
Bond
I) Type of MET421
LEU346
THR347
ILE424
H-donor 4,5-diphenyl-1H-imidazole 2-.
H-Imidazol-1-y.
-1-phenyl Ethanone MET343 H-donor -Chloropheny.
-2-.
Himidazol-1-y.
ethanone LEU391 H-imidazol-1-y.
-1-.
methoxy pheny.
ethanone PHE404
THR347
H-Imidazol-1-y.
-1phenylethanol 1-.
-Chloropheny.
-2-.
Himidazol-1-y.
GLU353
MET357
H-donor Hacceptor H-Imidazol-1-y.
-1-.
methoxy pheny.
LEU387
-Ethoxy-2-phenylethy.
-1Himidazole THR347 -Phenyl-2-propoxyethy.
1H-imidazole THR347 -(Allylox.
-2-phenylethy.
1H-imidazole LEU387
GLU 353
ASP 351
ASP 351
ASP 351
ILE 424
H-donor H-donor H-donor Ionic 4-hydroxytamoxifen Based on the docking scores, the imidazole binding affinity.
The compound 4,5-diphenyl- derivative compounds show variations in 1H-imidazole has an S score of Oe5.
8581 with an KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani RMSD of 1.
2122 yI.
This result indicates that the differences in docking scores within this group presence of two phenyl rings in the structure are not very significant.
can enhance hydrophobic interactions and Compounds AAeA substituents exhibited more prominent docking interactions, which are important components in stabilizing the ligandAereceptor complex, propoxyethy.
-1H-imidazole showed the best especially in target proteins that possess active docking score among the tested derivatives (S pockets with nonpolar characteristics (Lionta et = Oe6.
with an RMSD of 1.
1166 yI.
This , 2.
Therefore, this compound can be compound was followed by 1-.
-2- considered a fairly promising initial candidate phenylethy.
-1H-imidazole (S = Oe6.
and 1- compared to compounds that contain simpler .
-ethoxy-2-phenylethy.
-1H-imidazole Oe5.
Imidazole-based compounds containing a The This 1-.
-phenyl-2- introduction of longer alkoxy chains increases carbonyl .
group, such as 2-.
H- imidazol-1-y.
-1-phenylethanone (S Oe5.
strengthening van der Waals interactions and 1-.
-chloropheny.
-2-.
H-imidazol-1-y.
improving the ligandAos ability to optimally ethanone (S Oe5.
, show slightly lower occupy the active pocket.
Increased lipophilicity binding affinity compared to other compounds.
is often associated with enhanced binding However, compared to diphenyl imidazole, affinity in docking studies, particularly when the compounds containing halogen substituents target protein contains a relatively large often enhance hydrophobic interactions and hydrophobic binding region (Lionta et al.
, 2.
can form halogen bonding, which contributes to Therefore, the stability of ligandAeprotein binding (Ferreira considered the most promising candidates for et al.
, 2.
In addition, the derivative with a further investigation.
Notably.
Compound 9 .
- methoxy substituent, 2-.
H-imidazol-1-y.
-1-.
- .
-Phenyl-2-propoxyethy.
-1H-imidazol.
methoxy pheny.
ethanone, shows a relatively exhibited a higher binding affinity despite good score (S Oe5.
, which is likely lacking the second phenyl ring present in influenced by the ability of the methoxy group to Compound 1.
This observation indicates that form polar interactions and improve ligand the propoxyethyl side chain plays a significant orientation within the active pocket.
role in enhancing ligandAereceptor interactions.
The conversion of the carbonyl group to a The hydroxyl group in ethanol derivatives such as 2- .
H-imidazol-1-y.
-1-phenylethanol (S Oe5.
enabling the ligand to better adapt within the 1-.
-chloropheny.
-2-.
H-imidazol-1-y.
hydrophobic binding pocket of ER and ethanol (S Oe5.
shows relatively similar or strengthen van der Waals interactions (Lee & slightly better binding affinity compared to their Barron, 2.
Furthermore, the extended carbonyl derivatives.
The hydroxyl group can alkoxy chain facilitates deeper penetration into act as both a hydrogen bond donor and the ligand-binding domain, resulting in a more acceptor, thereby potentially enhancing the favorable spatial orientation and more effective stability of the complex.
This explains why the interactions with key residues such as THR347 KOVALEN: Jurnal Riset Kimia, 12.
, 2026: 10-22 Suri and Suryani and surrounding hydrophobic amino acids.
CONCLUSION
These findings are consistent with previous Based on an in silico approach integrating studies demonstrating that alkyl or alkoxy molecular docking.
LipinskiAeVeber screening, and ADMET prediction against the ER (PDB ID: 3ERT) protein, all imidazole derivatives hydrophobic interactions and conformational adaptability within the active site of target characteristics and pharmacokinetic profiles as Therefore, the superior performance potential oral drug candidates.
The docking of Compound 9 can be attributed not only to results showed stable interactions (RMSD < 2 aromatic interactions but also to the significant yI), with Compound 9 exhibiting the strongest contribution of its flexible propoxyethyl side binding affinity among the tested compounds.
Therefore.
Compound 9 can be considered the ligandAereceptor drug-likeness most promising breast anticancer candidate As a positive control, 4-hydroxytamoxifen and warrants further validation through in vitro exhibited the most negative docking score and in vivo studies to confirm its biological (Oe8.
6492 kcal/mo.
with an RMSD of 1.
5595 yI, activity and safety profile.
indicating the strongest binding affinity among all tested compounds.
This finding is consistent ACKNOWLEDGMENT with its well-established role as a selective The authors would like to express their estrogen receptor modulator (SERM) targeting sincere gratitude to all parties who have ER in breast cancer therapy.
The strong provided support and significant contributions binding affinity of 4-hydroxytamoxifen can be attributed to its ability to form multiple stabilizing preparation of this in silico study.
interactions within the active site, including hydrogen bonding, ionic interactions, and REFERENCES