Search
39 articles for “PubChem”
-
Network Pharmacological Studies in Biological Interactions of Thymoquinone
Abstract: Thymoquinone, a bioactive phytochemical compound belonging to the class of benzoquinones, is prominently present in the plant Nigella sativa. Despite its widespread use, the precise molecular mechanisms underlying its beneficial effects remain elusive. To address this gap, we employed network pharmacology to investigate the actions of Thymoquinone (TQ). Our methodology encompassed the utilization of diverse bioinformatic tools to scrutinize this molecule of interest comprehensively. Initially, we retrieved the chemical structure, …
Published in Research and Reviews : Journal of Crop science and Technology · Vol. 12, Issue 3, 2023 · pp. 18–25 Read article
-
Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 Read article
-
In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 Read article
-
Exploring The Multitarget Pharmacological Mechanism of Diabex for T2dm by Combining Network Pharmacology and Molecular Docking Techniques
Abstract: Objective: Hyperglycemia brought on by an absolute or relative absence of insulin synthesis or action characterises a set of illnesses known as diabetes mellitus. Chronic hyperglycemia in diabetes mellitus has been linked to organ damage, heart, and blood vessels. The persistent metabolic condition Diabetes is a severe global issue with negative social, health, and economic effects. It is a type of metabolism disorder that interferes with food digestion in the …
Published in International Journal of Bioinformatics and Computational Biology · pp. 62–73 Read article
-
Integrating Network Pharmacology and Molecular Docking to Assess Rutin’s Pharmacological Properties
Abstract: Objectives: In the present research, the network pharmacology process was applied to determine the underlying mechanism of the pharmacological properties of Rutin. Network pharmacology was utilized to reveal the interactions between medications and the targets of illnesses, and it is capable of completely articulating the complexity between diseases and medications. The identification of diverse drug-target interactions using network pharmacology may be utilized to discover novel medications for difficult conditions like …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 20–33 Read article
-
In Silico Prediction of Multitarget Mechanism of Quinoline and Its Analogs on Phosphoinositide-3-Kinase Pathway Proteins
Abstract: Objective: Phosphoinositide 3-kinases (PI3Ks), the target of rapamycin (PI3K/Akt/mTOR, PAM), are a family of enzymes that play a role in the growth, proliferation, differentiation, motility, survival, and intracellular trafficking of cells, all of which are essential for healthy cellular function and are also connected to cancer. In this study, quinoline and its derivatives were employed to analyze its inhibition activity on the phosphoinositide-3-kinase pathway. Methods: In this work, eight phytocompounds …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 57–76 Read article
-
Pharmacoinformatic Based Screening Of Phytocompound Epigallocatechin Gallate To Identify As A Potential Bcl-2 Inhibitor
Abstract: Objectives: The B-cell lymphoma-2 (Bcl-2) is a protein that is particularly though to be involved in preventing apoptosis. Bcl-2 family members also essential for cancer survival, and its over expression has been linked to tumor genesis, development and resistance to anticancer treatments. The Bcl-2 family of members that inhibit apoptosis is a promising target for the creation of anticancer drugs. Methods: The study was based on computational approach using different …
Published in International Journal of Bioinformatics and Computational Biology · pp. 1–13 Read article
-
Exploration of 5-Hydroxybowdichione Flavonoids As Inhibitors of Dengue Virus Ns5 RNA-Dependent RNA Polymerase Using Molecular Docking Approach
Abstract: Objectives: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). Aedes aegypti mosquitoes, which reproduce in still water, are the primary vectors of the arboviral virus known as dengue. It is well-recognized that phytochemicals have a high potential to eliminate bacterial, viral, and fungal infections in people. Thus, it demonstrates its inhibitory effects on the dengue virus. This study identifies some …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 1–16 Read article
-
Identification of Promising Lead Compounds from Capsicum annuum Targeting BACE-1 for Alzheimer’s Disease Therapy: A Molecular Docking Study
Abstract: Background: Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people worldwide. Beta-secretase 1 (BACE-1) is an important therapeutic target for AD treatment. Capsicum annuum (CA) is a commonly consumed plant with potential neuroprotective properties. In this study, we aimed to identify potential lead compounds from CA that can target BACE-1 for AD therapy using molecular docking. Methods: A library of 15 compounds from CA was obtained from PubChem, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 40–49 Read article
-
A Molecular Docking Study: Targetting HIV-1 Integrase Protein Against Selected Phytocompounds from Calophyllum Lanigerum
Abstract: Objectives: The most common form of HIV that causes AIDS is HIV-1. The World Health Organization has estimated roughly 75 million plus HIV-1 infections till date and roughly 40 million deaths (as of 2021). Thus, this study was done to identify natural compounds from Calophyllum lanigerum, a medicinal plant largely endemic to South-East Asia, to inhibit the spread of this disease. It did so by using molecular docking methods, Lipinski …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 43–55 Read article
-
Molecular Docking Study: Targeting mycobacterium leprae ML2640 Protein Using Active Compounds from Coscinium fenestratum
Abstract: Objectives: Leprosy is an infectious disease in skin, peripheral nerve and mucosa of upper airway. Around 70% of this infection is caused by Mycobacterium leprae, which was discovered during1873. Multi drug therapy is used for the treatment, still multiple drug resistance and reactions has been reported among patients. Hence, this work focused on identifying bioactive compounds from Coscinium fenestratum that can target mycobacterium leprae ML2640 protein by in-silico approach. Method: …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 21–33 Read article
-
Extrapolations of Periwinkle Secondary Metabolites as Multitarget Inhibitor of Breast Cancer Proteins
Abstract: Objective: Breast cancer is considered one of the most common and dangerous forms of cancer. It is a significant public health issue on a global scale. The study estimates that 10.0 million people will die from cancer this year, and 19.3 million people will develop the disease overall (BC). In this computation approach, nowadays emphasizes new drug discovery, the target protein epidermal growth factor receptor (EGFR) (5UGB), estrogen receptor (ER) …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 36–49 Read article
-
Inhibition of PI3K/Akt/mTOR Signaling Pathway by Vitis Vinifera Phytocompounds: A Promising Strategy for Supressing Colorectal Cancer Growth and Metastasis
Abstract: Objectives: Colorectal cancer was not typically identified a few decades ago. Today, with almost 900 000 fatalities each year, it is the fourth most dangerous cancer in the world. Colorectal cancer is responsible for about 10% of all cancer diagnoses annually and cancer-related deaths worldwide. It is the second most common type of cancer in women and the third most common type in men. Incidence and death are roughly 25% …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 64–75 Read article
-
Tinospora Sinensis Compounds for Zika Virus Targets 5JRZ and 5KVD In Silico Screening: A Potential Approach to Preventing Guillain-Barre Syndrome
Abstract: Objective: GBS is a very rare kind of disease but at the same time, it is very dangerous too. The study estimates that people who are suffering from zika virus infection are more prone to GBS. According to surveys, 1 out of 4000 people got affected by this disease, and the scariest part of this disease is that there is no cure available. In this computational era drug discovery is …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 1–15 Read article
-
In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 Read article
-
Medicinal Potential of Cullen corylifolium in Ageing and Ageing Related Diseases
Abstract: Cullen corylifolium is a tropical medicinal plant of the Fabaceae family, generally known as Babchi/Bakuchi in various regions of Asia. Cullen corylifolium is a traditional phyto-therapeutic plant of China used to manifest various pathological conditions since ages, possesing round and dark brown seeds with a rough texture. Cullen corylifolium has been previously reported to possess various properties such as antioxidant, anti-inflammatory and can be used as a solution to treat …
Published in Research & Reviews : Journal of Herbal Science · Vol. 13, Issue 2, 2024 · pp. 21–32 Read article
-
Computational Screening of Vitex negundo Compounds for Potential Arthritis Therapies in India
Abstract: Objective: Arthritis is a pervasive medical condition that manifests as inflammation and discomfort within the joints. As of September 2021, arthritis has affected an estimated 180 million people in India, making it a substantial public health concern with a considerable impact on individuals' quality of life and healthcare systems. Therefore, using molecular docking, drug-likeness prediction, and ADME analysis, an effort was made to identify natural compounds from Vitex negundo, which …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 01–18 Read article
-
Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 Read article
-
Anti-hyperglycemia Effects of Plant Secondary Metabolites Towards PKA/CREB Pathway Activation in Diabesity
Abstract: Objective: Diabesity, the amalgamation of diabetes and obesity, presents a significant global health challenge. This research carefully examines how plant secondary metabolites influence glucose regulation in diabetes using the PKA/CREB pathway, paying particular attention to diabesity—the combination of diabetes and obesity. Understanding the complex ways in which these metabolites affect metabolic health will help to identify new treatment approaches for managing diabetes and its associated problems. By conducting a thorough …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 33–50 Read article
-
Exploring the Role of Ginkgo biloba in Investigating 7L1X in Triple-Negative Breast Cancer Through Integrative Bioinformatics
Abstract: Objectives: Triple-negative breast cancer is a very dangerous form of cancer that affects mostly Hispanic and African American women above the age of 40. It represents approximately 15–20% of the global cancer incidence. This experiment aims to investigate the use of Gingko biloba in the treatment of the disease triple-negative breast cancer. Methods: We use a variety of online tools, and websites, including the Indian Medicinal Plants, Phytochemistry, and Therapeutics …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 1–10 Read article