Exploring the active ingredients and mechanisms of Liujunzi decoction in treating hepatitis B: a study based on network pharmacology, molecular docking, and molecular dynamics simulations

被引：1

作者：

Ma, Qing ^{[1
]}

Li, Wenjun ^{[2
]}

Wu, Wenying ^{[3
]}

Sun, Mei ^{[2
]}

机构：

[1] Southwest Jiaotong Univ, Peoples Hosp Chengdu 3, Dept Pharm, Affiliated Hosp, Chengdu, Peoples R China

[2] Chongqing Med Univ, Affiliated Hosp 3, Dept Pharm, Chongqing, Peoples R China

[3] Ninth Peoples Hosp Chongqing, Dept Pharm, Chongqing, Peoples R China

来源：

COMPUTER METHODS IN BIOMECHANICS AND BIOMEDICAL ENGINEERING | 2024年

关键词：

Liujunzi decoction; hepatitis B; network pharmacology; molecular docking; AR; VDR; HEPATOCELLULAR-CARCINOMA; UP-REGULATION; EXPRESSION; INFLAMMATION; QUERCETIN; GENES; HBX;

D O I：

10.1080/10255842.2024.2427117

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Liujunzi decoction (LJZD) is commonly used to treat hepatitis B virus (HBV), though its active ingredients and mechanisms are not fully known. This study identified core targets and active components of LJZD for treating hepatitis B (HB) through network pharmacology, molecular docking, and molecular dynamics simulation. Screening from databases yielded 533 active components, 2619 targets for LJZD, and 2910 for HB, with 891 intersecting targets. STRING and CytoHubba analyses identified AR and VDR as core targets, with key pathways including PI3K-Akt and MAPK. The findings clarify LJZD's multicomponent, multitarget mechanisms, supporting its clinical application for HB treatment.

引用

页数：25

共 111 条

[1] Therapeutic Effects of Naringin in Rheumatoid Arthritis: Network Pharmacology and Experimental Validation [J].

Aihaiti, Yirixiati ;

Song Cai, Yong ;

Tuerhong, Xiadiye ;

Ni Yang, Yan ;

Ma, Yao ;

Shi Zheng, Hai ;

Xu, Ke ;

Xu, Peng .

FRONTIERS IN PHARMACOLOGY, 2021, 12

[2] Risk of hepatitis B virus reactivation in patients with autoimmune diseases undergoing non-tumor necrosis factor-targeted biologics [J].

Akiyama, Shintaro ;

Cotter, Thomas G. ;

Sakuraba, Atsushi .

WORLD JOURNAL OF GASTROENTEROLOGY, 2021, 27 (19) :2312-2324

[3] Vitamin D Levels and Vitamin D Receptor (VDR) Gene Polymorphisms in Inactive Hepatitis B Virus Carriers [J].

Albas, Suleyman ;

Koc, Esra Meltem ;

Nemli, Salih Atakan ;

Demirdal, Tuna ;

Soyoz, Mustafa ;

Aksun, Saliha ;

Sozmen, Melih Kaan ;

Avsar, Candeger ;

Gurbuz, Burcu Cerci .

JCPSP-JOURNAL OF THE COLLEGE OF PHYSICIANS AND SURGEONS PAKISTAN, 2021, 31 (04) :393-398

[4] OMIM.org: Online Mendelian Inheritance in Man (OMIM®), an online catalog of human genes and genetic disorders [J].

Amberger, Joanna S. ;

Bocchini, Carol A. ;

Schiettecatte, Francois ;

Scott, Alan F. ;

Hamosh, Ada .

NUCLEIC ACIDS RESEARCH, 2015, 43 (D1) :D789-D798

[5] The association between vitamin D receptor polymorphism and phases of chronic hepatitis B infection in HBV carriers in Thailand [J].

Ananchuensook, Prooksa ;

Suksawatamnauy, Sirinporn ;

Thaimai, Panarat ;

Sriphoosanaphan, Supachaya ;

Thanapirom, Kessarin ;

Teerapakpinyo, Chinachote ;

Pooworawan, Yong ;

Komolmit, Piyawat .

PLOS ONE, 2022, 17 (12)

[6]

Arfianti A, 2021, REP BIOCHEM MOL BIOL, V9, P463, DOI 10.52547/rbmb.9.4.463

[7] Vitamin D role in hepatitis B: focus on immune system and genetics mechanism [J].

Asghari, Arghavan ;

Jafari, Fatemeh ;

Jameshorani, Maryam ;

Chiti, Hossein ;

Naseri, Mohsen ;

Ghafourirankouhi, Anahita ;

Kooshkaki, Omid ;

Abdshah, Alireza ;

Parsamanesh, Negin .

HELIYON, 2022, 8 (11)

[8] Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You? [J].

Ballante, Flavio ;

Kooistra, Albert J. ;

Kampen, Stefanie ;

de Graaf, Chris ;

Carlsson, Jens .

PHARMACOLOGICAL REVIEWS, 2021, 73 (04) :527-565

[9] PharmGKB: A worldwide resource for pharmacogenomic information [J].

Barbarino, Julia M. ;

Whirl-Carrillo, Michelle ;

Altman, Russ B. ;

Klein, Teri E. .

WILEY INTERDISCIPLINARY REVIEWS-SYSTEMS BIOLOGY AND MEDICINE, 2018, 10 (04)

[10] UniProt: the Universal Protein Knowledgebase in 2023 [J].

Bateman, Alex ;

Martin, Maria-Jesus ;

Orchard, Sandra ;

Magrane, Michele ;

Ahmad, Shadab ;

Alpi, Emanuele ;

Bowler-Barnett, Emily H. ;

Britto, Ramona ;

Cukura, Austra ;

Denny, Paul ;

Dogan, Tunca ;

Ebenezer, ThankGod ;

Fan, Jun ;

Garmiri, Penelope ;

Gonzales, Leonardo Jose da Costa ;

Hatton-Ellis, Emma ;

Hussein, Abdulrahman ;

Ignatchenko, Alexandr ;

Insana, Giuseppe ;

Ishtiaq, Rizwan ;

Joshi, Vishal ;

Jyothi, Dushyanth ;

Kandasaamy, Swaathi ;

Lock, Antonia ;

Luciani, Aurelien ;

Lugaric, Marija ;

Luo, Jie ;

Lussi, Yvonne ;

MacDougall, Alistair ;

Madeira, Fabio ;

Mahmoudy, Mahdi ;

Mishra, Alok ;

Moulang, Katie ;

Nightingale, Andrew ;

Pundir, Sangya ;

Qi, Guoying ;

Raj, Shriya ;

Raposo, Pedro ;

Rice, Daniel L. ;

Saidi, Rabie ;

Santos, Rafael ;

Speretta, Elena ;

Stephenson, James ;

Totoo, Prabhat ;

Turner, Edward ;

Tyagi, Nidhi ;

Vasudev, Preethi ;

Warner, Kate ;

Watkins, Xavier ;

Zellner, Hermann .

NUCLEIC ACIDS RESEARCH, 2023, 51 (D1) :D523-D531

← 1 2 3 4 5 6 7 8 9 10 →