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19 articles for “Swiss ADME”
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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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Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article
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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
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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
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Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
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A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein
Abstract: Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 14–34 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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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
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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 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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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
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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Molecular Docking Studies for the Identification of Mycobacterial Adenosine Triphosphate (ATP) Synthase Inhibitors Using Active Phytocompounds from Plants Curcuma longa, Curcuma zedoaria and Galipea officinalis
Abstract: Objective: Tuberculosis (TB), known in human history for several decades, remains the second leading infectious disease after COVID-19. Still, the occurrence of TB increases due to the bacterium’s greater survival nature. They can survive in extreme conditions by being in long latency and adapting to the host. This study seeks to identify potential inhibitors from Curcuma longa, Curcuma zeodaria, and Galipea officinalis based on ancient folklore and compare them against …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 16–26 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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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
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Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 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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Drug Repurposing of Anticancer Agents JP-8g and REDX05358 Against the Target Protein Plectin 1a in Epidemolysis Bullosa Simplex with Muscular Dystrophy (EBS-MD)
Abstract: Epidermolysis Bullosa Simplex with Muscle Dystrophy is a genetic disease affecting the skin and muscles which can be seen at birth or start at adulthood due to the mutation in the protein Plectin 1a (PLEC gene) causing skin blisters and muscle weakness. This protein is seen in sarcolemma, Z disks in skeletal muscles, hemidesmosomes in skin and cardiac muscles giving stability to cytoskeleton, playing a crucial role in neuromuscular transmission …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 22–34 Read article