Article
Biochemistry & Molecular Biology
Wejdan M. M. AlZahrani, Shareefa A. A. AlGhamdi, Sayed S. S. Sohrab, Mohd Rehan
Summary: This study focuses on exploring the potential of flavonoids as MEK2 inhibitors using virtual screening, molecular docking analyses, pharmacokinetic prediction, and molecular dynamics simulations. Ten highest-scoring compounds were selected from a library of 1289 chemical compounds for further analysis. The drug-likeness and pharmacokinetic properties of these compounds were evaluated, and the stability of the best-docked flavonoid complex with MEK2 was examined using a 150 ns molecular dynamics simulation. These flavonoids are suggested as potential inhibitors of MEK2 and drug candidates for cancer therapy.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Review
Oncology
Ying Yang, Wen-Jian Meng, Zi-Qiang Wang
Summary: Colorectal cancer is one of the most common and lethal malignant tumors in the world. MicroRNAs have been identified as key regulators in CRC and potential targets to overcome drug resistance.
FRONTIERS IN ONCOLOGY
(2022)
Article
Cell Biology
Mohd Shuaib, Kumari Sunita Prajapati, Atul Kumar Singh, Shashank Kumar
Summary: In this study, novel miRNAs were identified in breast normal cells treated with Withaferin A and their expression patterns were studied in breast cancer cells. Bioinformatics tools and molecular dynamics simulations were used to analyze the secondary/tertiary structure of the identified miRNAs, target gene enrichment, miRNA-mRNA interaction, and stability. Hsa-miR-N88585 and hsa-miR-N461089 were identified as novel miRNAs in breast normal cells, showing overexpression in breast cancer cells and interaction with genes involved in important signaling pathways and GO terms. Molecular dynamics simulations indicated stable complex formation between hsa-miR-N88585/hsa-miR-N461089 and AGO protein. These findings suggest the potential role of these novel miRNAs in breast cancer pathophysiology.
MOLECULAR AND CELLULAR BIOCHEMISTRY
(2023)
Review
Genetics & Heredity
Atonu Chakrabortty, Daniel J. J. Patton, Bruce F. F. Smith, Payal Agarwal
Summary: MicroRNAs (miRNAs) are important regulators of gene expression, with potential implications in both human and canine diseases, including cancer. Altered levels of miRNAs have been observed in many types of cancer, making them potential biomarkers for diagnosis and prognosis. Furthermore, miRNA-based therapies have shown promise in clinical settings, providing measurable benefits to patients. Understanding the biogenesis and regulatory mechanisms of miRNAs in cancer can also help in developing personalized cancer treatments and overcoming chemotherapy resistance.
Article
Biochemistry & Molecular Biology
Sai Shi, Xue Bai, Qiushuang Ji, Haifu Wan, Hailong An, Xianjiang Kang, Shuai Guo
Summary: This study confirmed TMEM16A as a key drug target for lung adenocarcinoma and identified narirutin as an effective natural product in treating this type of cancer. Narirutin was found to inhibit the molecular target TMEM16A, which is highly expressed in lung adenocarcinoma. The study also revealed the precise molecular mechanism of narirutin in regulating TMEM16A. Narirutin showed significant anticancer effects and synergistic effects with cisplatin in cell-based assays and animal experiments. The results indicate that narirutin has great potential in the adjuvant treatment of lung cancer.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2022)
Review
Oncology
Maria Teresa Di Martino, Caterina Riillo, Francesca Scionti, Katia Grillone, Nicoletta Polera, Daniele Caracciolo, Mariamena Arbitrio, Pierosandro Tagliaferri, Pierfrancesco Tassone
Summary: Cancer onset and progression are influenced by immune system dysregulation, with noncoding RNAs playing a role in cancer cell immune escape and modulation of the tumor microenvironment. While immunotherapy holds promise for cancer treatment, efforts are needed to achieve cure for immune-refractory tumors.
Article
Chemistry, Medicinal
Wejdan M. AlZahrani, Shareefa A. AlGhamdi, Torki A. Zughaibi, Mohd Rehan
Summary: This study explores the inhibition ability of flavonoids targeting MEK1 using virtual screening, molecular docking, ADMET prediction, and molecular dynamics simulations. Five selected flavonoids are suggested to be potential potent inhibitors for the therapeutic target MEK1.
Article
Oncology
Preethi Vetrivel, Rajeswari Murugesan, Pritam Bhagwan Bhosale, Sang Eun Ha, Hun Hwan Kim, Jeong Doo Heo, Gon Sup Kim
Summary: This study utilized a network pharmacology approach to identify that the core targets of PG against gastric cancer are HSP90AA1, CDK2, and MMP1. Functional enrichment and pathway analysis revealed significant biological mechanisms associated with these targets.
Review
Biochemistry & Molecular Biology
Shahla Chaichian, Sepideh Arbabi Bidgoli, Banafsheh Nikfar, Bahram Moazzami
Summary: Ovarian cancer is the 3rd common gynecologic cancer and understanding the molecular processes involved can improve prevention, diagnosis, and treatment. Long non-coding RNAs (LncRNAs) may play a role in controlling cellular signaling mechanisms, but their involvement in ovarian cancer is still limited.
CURRENT MEDICINAL CHEMISTRY
(2023)
Review
Food Science & Technology
Faezeh Malakoti, Erfan Mohammadi, Mahsa Akbari Oryani, Darioush Shanebandi, Bahman Yousefi, Azadeh Salehi, Zatollah Asemi
Summary: MiRNAs play a role in the occurrence and development of diabetic complications by interacting with mRNA to prevent translation, and polyphenols are considered safe drugs for treating diabetic complications.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2022)
Review
Pharmacology & Pharmacy
Metin Yildirim, Melike Sessevmez, Samet Poyraz, Nejat Duzgunes
Summary: Cancer is a leading cause of death, and the development of resistance to existing drugs necessitates the development of novel anticancer agents. Encapsulation of phytochemicals into polymer nanoparticles can overcome the limitations of low solubility, stability, and bioavailability, enhancing their activity and efficacy. This review presents the preparation, characterization, and anticancer activities of natural phytochemical-loaded polymer nanoparticle formulations, highlighting their significant antioxidant and anti-inflammatory effects and potential cellular targets.
Article
Food Science & Technology
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, Suaib Luqman
Summary: Narirutin, a compound found in lemon, orange, passion fruit, bergamot, and grapefruit, has potential as an anti-allergic, cardioprotective, neuroprotective, and hepatoprotective agent. It can suppress the growth of prostate cancer cells, but its chemopreventive potential against hormone-refractory prostate cancer cells (PC-3) and its mode of action are not yet known. In this study, the chemopreventive possibility of narirutin was explored in PC-3 cells, and it was found that narirutin reduced cell viability, induced G0/G1 phase arrest, and increased the generation of reactive oxygen species (ROS). Narirutin also inhibited the activity of hyaluronidase and showed a strong binding interaction with the enzyme. Molecular dynamics simulation analysis supported the idea that narirutin binding enhanced the compactness and stability of the enzyme. Additionally, narirutin was predicted to be non-toxic and non-CYPs inhibitor. These results suggest that narirutin may be a potential chemopreventive agent for hormone-resistant prostate cancer cells and provide data supporting the use of diet-based nutraceutical agents to prevent prostate cancer.
FOOD AND CHEMICAL TOXICOLOGY
(2023)
Article
Chemistry, Physical
Xiangrong Li, Hongyi Liu, Zhenhua Yang, Hanxiao Duan, Ziyang Wang, Zeqing Cheng, Zhizhi Song, Xinzhe Wu
Summary: The study investigated the binding of baicalin, liquiritin and isoliquiritigenin to hyaluronidase through computational modeling approaches and various spectroscopy techniques. The results showed that the three flavonoids bind in the internal cavity of hyaluronidase, inhibiting its activity through hydrophobic interaction, electrostatic force and hydrogen bond. Baicalin exhibited the strongest binding affinity, affecting the polarity and hydrophobicity around Trp and/or Tyr residues of hyaluronidase.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Won Sun Park, Jin-Hee Han, Yong-Soo Kwon, Hee-Jae Lee, Mubashir Hassan, Andrzej Kloczkowski, Wanjoo Chun
Summary: In this study, a three-dimensional structure of DAX1 was modeled, and network analysis and molecular docking were conducted to evaluate the association of DAX1 with Ewing Sarcoma. Flavonoid compounds were found to interact with the active region of DAX1 and could potentially be used as therapeutic agents against DAX1-mediated augmentation of ES.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Review
Biotechnology & Applied Microbiology
Mohammad Reza Karimzadeh, Peyman Pourdavoud, Naeim Ehtesham, Mohaddese Qadbeigi, Masood Movahedi Asl, Behrang Alani, Meysam Mosallaei, Bahram Pakzad
Summary: Disruption in DNA methylation processes can lead to gene expression alterations and malignancy. Regulating DNA methylation machinery through epi-miRNAs may be a promising approach for cancer therapy.
CANCER GENE THERAPY
(2021)
Article
Endocrinology & Metabolism
Jyoti Singh, Abha Meena
Summary: This study investigates the targeting efficacy of linalool against biomarkers associated with different stages of lung cancer. In silico molecular docking analysis and cytotoxicity evaluation on A549 cell line revealed that linalool has a strong binding affinity with selected targets and significantly reduces cell viability.
ENDOCRINE METABOLIC & IMMUNE DISORDERS-DRUG TARGETS
(2022)
Review
Chemistry, Medicinal
K. M. Uma Kumari, Narayan Prasad Yadav, Suaib Luqman
Summary: This review focuses on the occurrence and etiology of dandruff, as well as the potential application of plant essential oils/extracts and novel treatment strategies. Current findings suggest that topical antifungals are the first line of treatment, but they have specific side effects. Alternative therapies, such as tea tree oil, thyme, and Aloe vera, have shown anti-dandruff activity by disrupting microbial growth.
CURRENT TOPICS IN MEDICINAL CHEMISTRY
(2022)
Article
Environmental Sciences
Yusuf Hussain, Jyoti Singh, Abha Meena, Rohit Anthony Sinha, Suaib Luqman
Summary: The therapeutic potential of combining escin and sorafenib for liver cancer treatment has been established in this study, and the underlying mechanism involving the up-regulation of p62 to block autophagy and induce late apoptosis in liver cancer cells has been elucidated.
ENVIRONMENTAL TOXICOLOGY
(2023)
Article
Food Science & Technology
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, Suaib Luqman
Summary: This study investigated the binding affinity of myricitrin to CATD and found a strong affinity. The stability of the complex was confirmed through molecular dynamics simulation, and enzyme activity studies showed inhibitory concentration. The experimental findings suggest that myricitrin could be a potential therapeutic agent for CATD-mediated lung cancer.
FOOD AND CHEMICAL TOXICOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Waseem Raza, Abha Meena, Suaib Luqman
Summary: This study explores the potential of 3,5,7-trihydroxyflavone (THF) in inhibiting prostate cancer cell growth through reactive oxygen species (ROS) generation and also examines its tumor reduction potential in mice.
JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Hem N. Naik, Dilip Kanjariya, Shahnaz Parveen, Abha Meena, Iqrar Ahmad, Harun Patel, Ramavatar Meena, Smita Jauhari
Summary: Different plant extracts from Dalbergia sissoo bark, root, and branch showed antioxidant and anticancer effects on various cancer cell lines. The bark extract had the strongest antioxidant activity and effectively inhibited the growth of A431, A549, and NCIH 460 cancer cells. Molecular docking and dynamic simulation studies indicated that Prunetin, Tectorigenin, and Prunetin 4'-O-Galactoside have strong binding affinity to the EGFR binding domain. These findings suggest that these compounds may have potential as antioxidant and anticancer agents in the pharmaceutical industry.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, Suaib Luqman
Summary: Myricetin 3-rhamnoside exhibits antiproliferative activity and regulates poor prognostic markers in breast cancer cell lines. The findings suggest that Myricetin 3-rhamnoside could serve as a pharmacophore for designing and synthesizing novel agents to manage hormone-independent breast cancer.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Akanksha Singh, Anamika Mishra, Abha Meena, Nidhi Mishra, Suaib Luqman
Summary: Lung cancer is a major cause of cancer-related death, with nearly two million cases annually. In order to effectively treat this multifactorial disease, it is necessary to develop novel molecular therapies that can target multiple related cellular processes simultaneously. Ion channels, particularly the transient receptor potential canonical (TRPC) channel family, have been implicated in lung cancer, and phytochemicals, such as monoterpenes, have shown health benefits in cancer treatment. Through molecular docking analysis, thymoquinone was found to have a high binding potential with the TRPC4 channel and exhibited stability during interaction. In-silico evaluations also showed that thymoquinone is a druggable candidate with minimal toxicity. Further investigation and optimization of thymoquinone as a potential drug for lung cancer treatment is recommended.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Medicinal
Yusuf Hussain, Jyoti Singh, Abha Meena, Rohit Anthony Sinha, Suaib Luqman
Summary: This study explores the therapeutic potential of combining escin with sorafenib and finds that the combination treatment can significantly reduce the effective dose of sorafenib and inhibit autophagy in lung cancer cells, inducing late apoptosis.
PHYTOTHERAPY RESEARCH
(2023)
Review
Chemistry, Medicinal
Anurag Mathur, Abha Meena, Suaib Luqman
Summary: Monoterpenoids, a subclass of terpenoids, have been extensively studied for their antitumor properties, including antiproliferative, apoptotic, antiangiogenic, and antimetastatic effects. This review focuses on the effects of specific monoterpenoids on metastasis and relevant signaling pathways. Monoterpenoids exhibit complexity as natural products that regulate metastatic proteins through various signaling pathways. However, limited clinical trials hinder the drug usage of monoterpenoids in preventing cancer metastasis.
PHYTOTHERAPY RESEARCH
(2023)
