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79 articles for “potential binding affinity”
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Repurposing Liv-52 For Primary Sclerosing Cholangitis: A Computational Docking And Pharmacokinetic Study To Evaluate Its Bile Flow-Regulating Potential
Abstract: Primary Sclerosing Cholangitis (PSC) is a long-term liver disease where the bile ducts become inflamed and scarred over time. This scarring can block the flow of bile, leading to liver damage and, eventually, liver failure. The etiology of PSC remains largely unknown, and current treatment options are limited, highlighting the need for novel therapeutic strategies. This study aims to repurpose Liv-52, a traditional herbal formulation known for its hepatoprotective properties, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 2, 2025 Read article
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Molecular Docking and Pharmacokinetic Profiling of the Phytocompounds of Jatropha curcas as Antagonist for Salmonella typhi
Abstract: Background: Typhoid is an infection caused by the Gram-negative bacterium, Salmonella enterica serovar typhi. The study assessed the potential use of Jatropha curcas as a typhoid fever therapy alternative to traditional medications. The ability to uncover novel drug indications for currently available medications using in silico methods has increased thanks to the wealth of pharmacological and biological knowledge that is available. Objective: In this study, we assessed the potential inhibitory …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 1, 2023 · pp. 67–81 Read article
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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
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Exploring Glucagon-like peptide-1 as a Target Protein for Diabetes Mellitus Treatment: Molecular Docking and Pharmacokinetic Analysis of Phytocompounds from Momordica charantia
Abstract: Objective: This study aimed to use molecular docking techniques to explore the potential of GLP-1 (glucagon-like peptide-1) as a target protein for the treatment of diabetes mellitus, a chronic metabolic disease marked by elevated blood glucose levels. Given its crucial role in maintaining insulin secretion and glucose homeostasis, GLP-1 may serve as a future target for diabetes therapy. Method: The study employed a multi-phase method. Initially, protein extraction was carried …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 8–20 Read article
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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
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Investigating The Alkalizing Potential of Chandanasava For Restoring Acid-Base Homeostasis in Renal Tubular Acidosis: A Computational and In Silico Pharmacological Study
Abstract: Chandanasava, a traditional Ayurvedic formulation, is recognized for its potential alkalizing properties, which may help restore acid-base homeostasis in conditions such as renal tubular acidosis (RTA). This study aims to investigate the active components of Chandanasava and their interactions with key renal target proteins, Pendrin and Carbonic Anhydrase II, which are essential for maintaining acid-base balance. An in silico approach was utilized to explore the pharmacological potential of the phytochemicals …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 28–52 Read article
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Stilbenes: A Molecular Docking and ADMET Analysis Approach on an Emerging Resource for Scavenging Reactive Oxygen Species in the Field of Colon Malignancy
Abstract: Objective: Colon malignancy, also referred to as colon cancer, originates as precancerous polyps in the colon or rectum, which have the potential to thrive and progress into cancerous tumors over time. This study delves into various bioactive compounds (from natural sources like plants) to assess their potential efficacy in inhibiting colon malignancy as compared to conventional methods. Methods: The objective of this study was to employ computational methodologies to evaluate …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 3, 2024 · pp. 29–38 Read article
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In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity
Abstract: Although nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used to treat pain, lower fevers, and control inflammation, they frequently cause gastrointestinal side effects because they inhibit the COX-1 and COX-2 enzymes. Despite their effectiveness and lack of gastrointestinal side effects, selective COX-2 inhibitors have been linked to cardiovascular risks. To find new COX-2 inhibitors that are safer and more effective, this study uses in silico techniques, such as molecular docking and …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 38–55 Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 Read article
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In Silico Exploration of Podophyllum Hexandrum-Derived Phytocompounds as Potential Therapeutics Against Small Cell Lung Cancer (SCLC): A Molecular Docking Approach
Abstract: Small Cell Lung Cancer (SCLC) is a fast-growing and aggressive type of lung cancer that spreads quickly strongly associated with smoking. It is characterized by symptoms, such as persistent cough, breathing difficulties, or hoarseness, though it can sometimes be asymptomatic which makes early detection challenging. The tumor suppressor gene TP53 is critical in regulating the cell cycle and preventing uncontrolled cell division. Mutations in TP53 result in the loss of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 1–11 Read article
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Screening of Newer Phytoconstituents on Novel Enzymes for their Biological Activity
Abstract: Background: Hyperlipidemia and gout are prevalent metabolic disorders significantly impacting global health. The xanthine oxidase and HMG-CoA reductase pathways play pivotal roles in the pathophysiology of these conditions. This study explores the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors for these enzymatic targets, offering insights into innovative therapeutic strategies. Aim: To evaluate the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors of xanthine oxidase and HMG-CoA reductase …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 1, 2025 · pp. 81–86 Read article
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In Silico Molecular Docking of Indigofera tinctoria Phytocompounds to Target EGFR/ERK and FGFR/FGF Pathway Proteins Involved in Prostate Cancer
Abstract: Objective: Prostate cancer being the second major cause of cancer-related deaths in males, affects the small walnut-shaped gland below the bladder called the prostate gland. The epidermal growth factor protein (EGFR), cascade protein (ERK), and fibroblast growth factor proteins (FGFR and FGF) are involved in the different signaling pathways that lead to the formation of different products, that are responsible for the progression of cancer and thus can be considered …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 34–56 Read article
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Pharmacological Management of Parkinson’s Disease: Current Therapies and Emerging Treatments
Abstract: Objective: Parkinson's disease, behind Alzheimer's, is the second most common neurodegenerative ailment and a major cause of neurological morbidity worldwide. Clinical diagnosis is made, and current management is limited to symptomatic treatments, with levodopa remaining the cornerstone of pharmaceutical therapy. In certain patient groups, deep brain stimulation of specific basal ganglia targets can provide significant clinical relief. There are currently no proven disease-modifying medicines in clinical use that can halt …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 27–39 Read article
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Exploring Phytochemicals from Ricinus Communis for Potential Therapeutic Applications in Rheumatoid Arthritis: An in-Silico Approach
Abstract: Aim: Rheumatoid arthritis (RA) is a long-term autoimmune condition characterized by the immune system mistakenly attacking the joints, leading to swelling, discomfort, and joint deformities. Current management strategies include anti-rheumatic drugs and biologics, which have limitations. This study aims to explore the therapeutic potential of Ricinus communis (castor bean plant) phytochemicals as plant-based therapies for autoimmune conditions, like RA. Methods: Phytochemicals from Ricinus communis were retrieved using the IMPPAT database, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 32–41 Read article
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Exploring The Therapeutical Potential Of Pongamia Pinnata For Herpes Simplex Virus Type 1 (HSV-1)
Abstract: Objective: Pongamia pinnata (L.), commonly known as Indian beech or pongam tree, is a tropical plant renowned for its medicinal properties in traditional medicine systems. Extracts derived from various parts of Pongamia pinnata have demonstrated antimicrobial, anti-inflammatory, and immunomodulatory activities. Such attributes make it a compelling candidate for exploring its therapeutic potential against HSV infections. Thymidine kinase is the target protein mostly used in the treatment of HSV1 infections. In …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 15, Issue 1, 2025 · pp. 1–9 Read article
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Using Multitarget Molecular Docking to Examine the Antiviral Potential of Clerodendrum Phlomidis against Measles
Abstract: Objective: Measles, a viral disease caused by a member of the Paramyxoviridae virus family, is highly contagious and characterized by a respiratory illness and a maculopapular rash on the skin. Children are the main victims of the illness. In the context of drug development, this study investigates the efficacy of phytocompounds derived from Clerodendrum phlomidis against the target protein of the measles virus. Methods: The 7SKS protein was retrieved from …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 32–42 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 Read article
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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
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Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries
Abstract: Introduction: The Hippo pathway plays a pivotal role in renal disease, with Yes-associated protein (YAP) exhibiting promise for combined treatments. The crucial evaluation of YAP-targeted drug safety and efficacy through preclinical studies is imperative. Additionally, α-SMA and SMAD3 emerge as potential therapeutic targets in renal fibrosis, driving ongoing research toward innovative interventions. Materials and Methods: In the systematic identification of therapeutic secondary metabolites, Anthocyanin derivatives were methodically retrieved from the …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 23–38 Read article
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Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article