Network pharmacology, molecular docking and molecular dynamics simulation of chalcone scaffold-based compounds targeting breast cancer receptors

NZ Ismail, M Khairuddean, S Abubakar… - Journal of Biomolecular …, 2023 - Taylor & Francis
Compounds with a chalcone scaffold-based structure have demonstrated promising
anticancer biological activity. However, the molecular interactions between chalcone …

[HTML][HTML] To explore the effect of kaempferol on non-small cell lung cancer based on network pharmacology and molecular docking

J Zhang, X Liu, G Zhang, J Wu, Z Liu, C Liu… - Frontiers in …, 2023 - frontiersin.org
Non-small cell lung cancer (NSCLC) is a common pathological type of lung cancer, which
has a serious impact on human life, health, psychology and life. At present, chemotherapy …

[HTML][HTML] Delineated 3-1-BenCarMethInYlPro-Phosphonic Acid's Adroit Activity against Lung Cancer through Multitargeted Docking, MM\GBSA, QM-DFT and Multiscale …

MA Hakami, A Hazazi, F Albloui, AF Gharib… - International Journal of …, 2024 - mdpi.com
Lung cancer is a pervasive and challenging disease with limited treatment options, with
global health challenges often present with complex molecular profiles necessitating the …

Computational investigation of Moringa oleifera phytochemicals targeting EGFR: molecular docking, molecular dynamics simulation and density functional theory …

MA Yousaf, SA Anwer, S Basheera… - Journal of Biomolecular …, 2024 - Taylor & Francis
Epidermal growth factor receptor (EGFR) is a prominent target for anticancer therapy due to
its role in activating several cell signaling cascades. Clinically approved EGFR inhibitors are …

Study on molecular mechanism of Solanum nigrum in treatment of hepatocarcinoma based on network pharmacology and molecular docking

JH Liu, DY Lyu, HM Zhou, WH Kuang… - Zhongguo Zhong yao …, 2020 - europepmc.org
This study aimed to explore the main active ingredients and potential targets of Solanum
nigrum (SN), so as to reveal the potential molecular mechanism of SN in the treatment of …

[HTML][HTML] A scheme to underpin key mediator (s) in Salinosporamide (s) against pan-tumor via systems biology concept

KK Oh, SJ Yoon, SH Song, JH Park, JS Kim… - Journal of Translational …, 2024 - Springer
During the last decade, Salinosporamide A (SSAA) isolated by Salinispora tropica, or
Salinispora arenicola known as the p26 proteasome inhibitor (anticancer agent) led to a …

Synergistic interaction of N‐3‐Br‐benzyl‐noscapine and docetaxel abrogates oncogenic potential of breast cancer cells

SG Dash, S Kantevari, SK Pandey… - Chemical Biology & …, 2021 - Wiley Online Library
Noscapine, an opium alkaloid, was discovered to bind tubulin, arrest dividing cells at
mitosis, and selectively induce apoptosis to cancer cells. N‐3‐Br‐Benzyl‐Noscapine (Br‐Bn …

[HTML][HTML] Determining novel candidate anti-hepatocellular carcinoma drugs using interaction networks and molecular docking between drug targets and natural …

Q Zhang, Z Feng, M Gao, L Guo - PeerJ, 2021 - peerj.com
Background SiNiSan (SNS) is an ancient traditional Chinese medicine (TCM) used to treat
liver and spleen deficiencies. We studied the unique advantages of using SNS to treat …

Uncovering the action mechanism of homoharringtonine against colorectal cancer by using network pharmacology and experimental evaluation

M Qu, J Li, L Yuan - Bioengineered, 2021 - Taylor & Francis
Homoharringtonine (HHT), an Food and Drug Administration (FDA)-approved anti-leukemia
drug, exerts anti-tumor activity in several solid tumors, including colorectal cancer (CRC) …

In silico study of polypharmacology with ligand-based interaction fingerprint

R Cao, Y Wang - Receptors & Clinical Investigation, 2015 - smartscitech.com
The past years have witnessed the versatile applications of interaction fingerprint method,
including three-dimensional structure analysis, docking-pose clustering and filtering, scoring …