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117 articles for “In silico study”
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Synthesis, Characterization, Biological evaluation, and in silico study of aniline derivatives
Abstract: In many hospitals worldwide, bacterial infections brought on by resistant strains are wreaking havoc, particularly in patients who are already impaired by age, disease, and other conditions. Due to the bacterial resistance, it is required to search for newer antibacterial drugs or molecules. In the current study, we aimed to develop aniline derivatives, followed by their anti-bacterial and in silico studies. Out of all the synthesized derivatives, compound 4d was …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 2, 2025 · pp. 25–32 Read article
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In-Silico Studies of Phytochemicals from Allium sativum with H5N1 Protein in Avian Influenza
Abstract: Allium sativum or garlic is a medicinal plant that is reported for its applications in many biological activities, such as its antiviral, antidiabetic, and anti-inflammatory properties, etc. In this paper, the focus has been the identification of potential phytochemicals that can be extracted from Allium sativum that can act as a candidate for drug formation that possesses the capability to inhibit the H5N1 Avian Influenza, a type of highly pathogenic …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 50–60 Read article
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Stingless Honeybee’s Rare Sugar and PCSK 9 - LDLR Interaction, A New Hope for Hormone Dependent Breast Cancer Patients – An In-silico Study
Abstract: Hypercholesterolemia is a lipid disorder characterized by elevated levels of low-density lipoprotein (LDL), commonly known as "bad" cholesterol. This condition is a significant risk factor in the development and progression of hormone-dependent breast cancer, as well as in the emergence of resistance to hormonal therapy. One of the key regulators of cholesterol metabolism is the proprotein convertase subtilisin/kexin type-9 (PCSK9) protein, which facilitates the degradation of the LDL receptor (LDLR) …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 1–11 Read article
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An in-silico toxicity study of the phytocompounds found in Pongamia pinnata leaves using the ProTox-II web server
Abstract: The aim of the current study was to determine the Insilco toxicity of the phytocompound present in the leaves of Pongamia pinnata. The leaves of Pongamia pinnata have long been used in traditional medicine for their therapeutic properties. Nowadays, herbal toxicity is a common problem caused by incorrect dosage. The FDA reviews the safety and effectiveness of herbal products only in response to patient or health care provider complaints—problems with …
Published in Research and Reviews : Journal of Crop science and Technology · Vol. 13, Issue 1, 2024 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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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 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 Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease
Abstract: Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 1–13 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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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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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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In Situ Investigation of Hemidesmus indicus Phytocompound Extracts as a Therapeutic Target for Acute Myeloid Leukemia
Abstract: Objective: Acute myeloid leukemia (AML) is an apoptotic condition in the hematopoietic system induced by the differentiation and maturation of stem cells into erythrocytes, and leukemic cell proliferation is suppressed as the PI3K-Akt-mTOR pathway is pharmacologically targeted with certain inhibitors. As a result, in silico molecular docking of compounds against AML receptors, CTMP, was used in computational research on Hemidesmus indicus to uncover therapeutic phytochemicals for AML. Thus, this study …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 38–53 Read article
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In Silico Pharmacological Evaluation of Certain Commercially Available Terpenoids As Αlpha-Amylase Inhibitors for The Management of Diabetes Mellitus.
Abstract: The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. …
Published in Research and Reviews : Journal of Computational Biology Read article
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Study of Ablation Characteristics Carbon Fiber Reinforced Plastic with Silicon Carbide Pores
Abstract: Significant thermal stress is placed on spacecraft during atmospheric re-entry, primarily due to aerodynamic heating. This intense heat can cause severe material damage threatening the spacecraft's structural integrity. To address this challenge, efforts are focused on improving the ablation resistence of spacecraft components. In this work, carbon fiber reinforced plastic (CFRP) composites containing silicon carbide (SiC) holes are explored as a potential solution for enhancing thermal protection system. Four different …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 617–627 Read article
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In Silico Screening and Molecular Docking of Cynodon dactylon phytochemicals against COPD-Associated Proteins
Abstract: Chronic Obstructive Pulmonary Disease or COPD is a pulmonary disease that obstructs airways and alveoli accompanied by respiratory issues like emphysema and bronchitis. This disease is caused mainly by inflammatory responses of the body to foreign particles that enter the respiratory path including tobacco smoke, air pollutants and irritants. The hallmark of COPD is excessive inflammation caused by imbalance in protease anti-protease activity. Proteases like elastase breakdown the ECM of …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 Read article
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Tribological Study on SiC+Graphene Reinforced Al319 Composite andOptimization of Stir Casting Parameters
Abstract: The aluminium 319 (Al319) is a commonly used material for fabricating automobile components. Due to continuous friction and vibration, those components are subjected to significant wear. Therefore, it is necessary to improve the wear characteristics of this Al319. Hence, in this study Silicon Carbide (SiC) and Graphene nanoparticles (GNPs) are reinforce to Al319 via electro-magnetic stir casting method to optimize wear characteristics without its affecting mechanical properties. Various proposition of …
Published in Journal of Polymer & Composites · Vol. 12, Issue 6, 2024 · pp. 105–123 Read article
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Iota carrageenan, a Sustainable polymer transformed into a nanogel formulation, by using environment friendly method for antitumor action
Abstract: In the pharmaceutical field, the utilization of polymers, both in their natural form and through chemical modifications, holds immense importance. In this context, a novel and eco-friendly method for the synthesis of nano carrageenan-based polymers has been developed. The efficacy of carrageenan in this domain is attributed to its crosslinking and biological properties, which are largely influenced by its sulfate ion content. This study aims to formulate nanogels via a …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 881–889 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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Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies
Abstract: Major depressive disorder (MDD), a globally discussed mental health condition, has drawn significant attention because of its unique and intricate nature. This is marked by the enduring presence of negative emotions stemming from a lack of interest, diminished self-esteem, and excessive rumination. Despite the widespread availability of various antidepressant medications, their effectiveness is hindered by low response rates, prolonged treatment durations, and the prevalence of side effects, such as headaches, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 54–62 Read article