BioMed Research International

Network Pharmacology and Molecular Docking for Drug Discovery


Publishing date
01 Jul 2022
Status
Closed
Submission deadline
25 Feb 2022

Lead Editor

1Jiangxi Agricultural University, Nanchang, China

2Duke-NUS Medical School, Singapore

3Cholistan University of Veterinary and Animal Sciences, Punjab, Pakistan

4North-West University, Bochesterholm, South Africa

This issue is now closed for submissions.
More articles will be published in the near future.

Network Pharmacology and Molecular Docking for Drug Discovery

This issue is now closed for submissions.
More articles will be published in the near future.

Description

The network pharmacology approach is a relatively new method that was first proposed in 2014. Because it provides a more complete understanding of network theory and systems biology, it has been considered the next paradigm in drug discovery. Molecular docking is a method that analyses the conformation and orientation of molecules into the binding site of a macromolecular target. Network pharmacology and molecular docking have been successfully used in plant drugs, marine drugs, and antibiotics drug discovery. In recent years, along with the generalization of systems biology, the combination of network pharmacology and molecular docking technology has been used to understand active food ingredients and the mechanisms of Traditional Chinese medicine.

The network pharmacology approach is used to study the pathways of compounds, proteins, or genes. It can describe the complexities within biological systems, drugs, and diseases from a network perspective, sharing a similar holistic philosophy as Traditional Chinese medicine. Molecular docking is used to predict the docking sites of active ingredients and key targets derived from network pharmacology. Therefore, network pharmacology and molecular docking effectively bridge the gap between western medicine and traditional medicine and greatly facilitates mechanistic studies on the synergistic actions of Traditional Chinese medicine. Compared with traditional methods, network pharmacology and molecular docking have many advantages, but there are still many problems in practical applications. For example, network pharmacology could abstractly express the interaction relationship of TCM in treating diseases in the form of a network. The interaction relationship still needs further verification in vivo or in vitro. At present, the database of network pharmacology is not perfect, which affects the reliability of experimental results to a certain extent.

The aim of this Special Issue is to bring together original research and review articles discussing pharmacology and molecular docking technology to clarify the mechanism of food, drug, and TCM. We welcome submissions discussing the application of network pharmacology and molecular docking for plant marine antibiotics drugs. Submissions should include advanced theories and methods.

Potential topics include but are not limited to the following:

  • Network pharmacology and molecular docking for understanding the mechanisms of Traditional Chinese medicine
  • Network pharmacology and molecular docking for understanding the mechanisms of active food ingredients
  • Network pharmacology and molecular docking for plant drug discovery
  • Network pharmacology and molecular docking for marine drug discovery
  • Network pharmacology and molecular docking for antibiotics, drug discovery

Articles

  • Special Issue
  • - Volume 2022
  • - Article ID 7892397
  • - Research Article

Potential Material Basis of Yupingfeng Powder for the Prevention and Treatment of 2019 Novel Coronavirus Pneumonia: A Study Involving Molecular Docking and Molecular Dynamic Simulation Technology

Ying Yu | Gong Zhang | ... | Hailiang Huang
  • Special Issue
  • - Volume 2022
  • - Article ID 7414198
  • - Research Article

Molecular Docking and In Silico Simulation of Trichinella spiralis Membrane-Associated Progesterone Receptor Component 2 (Ts-MAPRC2) and Its Interaction with Human PGRMC1

Muhammad Tahir Aleem | Asad Khan | ... | Ruofeng Yan
  • Special Issue
  • - Volume 2022
  • - Article ID 4483009
  • - Research Article

Jinlida Granules Reduce Obesity in db/db Mice by Activating Beige Adipocytes

Hong-ru Zhou | Tong-xing Wang | ... | Yi-ling Wu
  • Special Issue
  • - Volume 2022
  • - Article ID 5601531
  • - Research Article

GC-MS Profile, Antioxidant Activity, and In Silico Study of the Essential Oil from Schinus molle L. Leaves in the Presence of Mosquito Juvenile Hormone-Binding Protein (mJHBP) from Aedes aegypti

Oscar Herrera-Calderon | Haydee Chavez | ... | Gaber El-Saber Batiha
  • Special Issue
  • - Volume 2022
  • - Article ID 2259164
  • - Research Article

Potential Small Molecules for Therapy of Lupus Nephritis Based on Genetic Effect and Immune Infiltration

Jianbo Qing | Wenzhu Song | ... | Yafeng Li
  • Special Issue
  • - Volume 2022
  • - Article ID 4849464
  • - Research Article

Trigonella foenum-graecum Methanolic Extract on Isolated Smooth Muscles and Acetylcholinesterase Enzyme: An In Vitro and Mechanistic In Silico Investigation

Muhammad Nabeel Ghayur | Mohnad Abdalla | ... | Anwarul Hassan Gilani
  • Special Issue
  • - Volume 2022
  • - Article ID 7509620
  • - Research Article

Intervention Study of Dictyophora Polysaccharides on Arsenic-Induced Liver Fibrosis in SD Rats

Guoze Wang | Peipei Zuo | ... | Peng Luo
  • Special Issue
  • - Volume 2022
  • - Article ID 4230788
  • - Research Article

In Silico and In Vitro Screening of Natural Compounds as Broad-Spectrum β-Lactamase Inhibitors against Acinetobacter baumannii New Delhi Metallo-β-lactamase-1 (NDM-1)

Aparna Vasudevan | Dinesh Kumar Kesavan | ... | Huaxi Xu
  • Special Issue
  • - Volume 2022
  • - Article ID 5988310
  • - Research Article

Molecular Mechanism of Gleditsiae Spina for the Treatment of High-Grade Serous Ovarian Cancer Based on Network Pharmacology and Pharmacological Experiments

Boran Zhang | Wenchao Dan | ... | Xiaomin Wang
  • Special Issue
  • - Volume 2022
  • - Article ID 4293265
  • - Research Article

Network Pharmacology-Based Strategy for Predicting Therapy Targets of Citri Reticulatae Pericarpium on Myocardial Hypertrophy

Shisheng Jiang | Chaoming Huang | ... | Yi Cai
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