Phytochemical synergies in BK002 - advanced molecular docking insights for targeted prostate cancer therapy

Sep 23, 2026

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Phytochemical synergies in BK002 evaluates anticancer potential of key constituents from Achyranthes japonica and Melandrium firmum, formulated as a novel AJN+MFR combination. The study applies advanced molecular docking and in silico analyses to characterize interactions of ecdysterone, inokosterone, and 20-hydroxyecdysone with prostate-cancer network targets. Focus includes 5α-reductase and CYP17 for androgen biosynthesis, and DNMT1, Dicer, PD-1, and PD-L1 linked to oncogenesis and immune evasion. Docking results indicate strong binding affinities that may reduce androgenic activity and inhibit critical pathways, supporting further preclinical and clinical validation.

LanguageEnglish

CategoryHealthcare

FormatPDF

Pages33

Reading Time1 h 23 min

AccessFree to download

1 Introduction

1.1 Chronic inflammation and cancer: a complex interrelationship

TYPE Review PUBLISHED 17 February 2025 DOI 10.3389/fphar.2025.1504618 OPEN ACCESS EDITED BY Min Wang, Yale University, United States REVIEWED BY Nagaraja Sethuraman Balakathiresan, National Institute on Alcohol Abuse and Alcoholism (NIH), United States Suvranil Ghosh, University of Texas Southwestern Medical Center, United States *CORRESPONDENCE Bonglee Kim, [bongleekim@khu.ac.kr](bongleekim@khu.ac.kr) RECEIVED 01 October 2024 ACCEPTED 20 January 2025 PUBLISHED 17 February 2025 CITATION Park MN, Choi J, Maharub Hossain Fahim M, Asevedo EA, Nurkolis F, Ribeiro RIMA, Kang HN, Kang S, Syahputra RA and Kim B (2025) Phytochemical synergies in BK002: advanced molecular docking insights for targeted prostate cancer therapy. Front. Pharmacol. 16:1504618 . doi: 10.3389/fphar.2025.1504618 COPYRIGHT © 2025 Park, Choi, Maharub Hossain Fahim, Asevedo, Nurkolis, Ribeiro, Kang, Kang, Syahputra and Kim. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY) . The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. Phytochemical synergies in BK002: advanced molecular docking insights for targeted prostate cancer therapy Moon Nyeo Park 1, Jinwon Choi 1, Md. Maharub Hossain Fahim 1, Estéfani Alves Asevedo 1,2, Fahrul Nurkolis 3, Rosy Iara Maciel Azambuja Ribeiro 2, Han Na Kang 4, Sojin Kang 1, Rony Abdi Syahputra 3 and Bonglee Kim 1,5* 1Department of Pathology, College of Korean Medicine, Kyung Hee University, Seoul, Republic of Korea, 2Experimental Pathology Laboratory, Midwest Campus, Federal University of São João del-Rei, Divinópolis, Brazil, 3Department of Biological Sciences, State Islamic University of Sunan Kalijaga (UIN Sunan Kalijaga), Yogyakarta, Indonesia, 4KM Convergence Research Division, Korea Institute of Oriental Medicine, Daejeon, Republic of Korea, 5Korean Medicine-Based Drug Repositioning Cancer Research Center, College of Korean Medicine, Kyung Hee University, Seoul, Republic of Korea Achyranthes japonica (Miq.) Nakai (AJN) and Melandrium ﬁrmum (Siebold and Zucc.) Rohrb. (MFR) are medicinal plants recognized for their bioactive phytochemicals, including ecdysteroids, anthraquinones, and ﬂavonoids. This study investigates the anticancer properties of key constituents of these plants, focusing on the BK002 formulation, a novel combination of AJN and MFR. Speciﬁcally, the research employs advanced molecular docking and in silico analyses to assess the interactions of bioactive compounds ecdysterone, inokosterone, and 20-hydroxyecdysone (20-HE) with key prostate cancerrelated network proteins, including 5α-reductase, CYP17, DNMT1, Dicer, PD-1, and PD-L1 . Molecular docking techniques were applied to evaluate the binding afﬁnities contributions of the bioactive compounds in BK002 against prostate cancer-hub network targets. The primary focus was on enzymes like 5α -reductase and CYP17, which are central to androgen biosynthesis, as well as on cancer-related proteins such as DNA methyltransferase 1 (DNMT1), Dicer, programmed death-1 (PD-1), and programmed death ligand-1 (PD-L1) . Based on data from prostate cancer patients, key target networks were identiﬁed, followed by in silico analysis of the primary bioactive components of BK002 . In silico assessments were conducted to evaluate the safety proﬁles of these compounds, providing insights into their therapeutic potential. The docking studies revealed that ecdysterone, inokosterone, and 20-hydroxyecdysonec demonstrated strong binding afﬁnities to the critical prostate cancer-related enzymes 5α-reductase and CYP17, contributing to a potential reduction in androgenic activity. These compounds also exh

FAQs

What is BK002 in this study?

BK002 is a novel formulation combining Achyranthes japonica and Melandrium firmum constituents.

Which computational methods are used to assess BK002?

The research uses advanced molecular docking and in silico analyses to evaluate compound-target interactions and safety profiles.

How do the docking results relate to prostate cancer targets?

The compounds show strong binding to prostate-cancer related enzymes such as 5α-reductase and CYP17, and inhibitory interactions with DNMT1, Dicer, PD-1, and PD-L1.

Sep 23, 2026

Uploaded by Asher