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212 articles for “docking studies”
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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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5-Lipoxygenase and Phospholipase A2 Inhibitory Potentials of Alcoholic Extract of Cyperus rotundus: In vitro and In silico Study
Abstract: The literature revealed that not much reports are known for the anti-inflammatory activity of any Cyperus rotundus plant part (or extract) with respect to the molecular targets (inflammatory mediators) like cyclooxygenase-1/2 (COX-1/2), 5-lipoxygenase (5-LOX), and phospholipase A2 (pLA2). The present investigation involved exploration of in vitro inhibitory potential of alcoholic extract of C. rotundus rhizome against two important inflammatory mediators; 5-LOX and (porcine) pLA2. In addition to it, the role …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 8, Issue 2, 2018 · pp. 1–5 Read article
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Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis
Abstract: The Ebola virus is a fatal disease that transmits from wild animals to humans. Infected individuals' body fluids such as spit, blood, perspiration, faeces, blood, saliva, breast milk, sperm, or fomites can transmit Ebola. Adhesion to cell membranes and penetration into the host organism are essential aspects in viral growth. The presence of VP24, as well as nucleoproteins and structural proteins, is necessary for nucleocapsid formation and integration. The inhibition …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 62–78 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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Modulating Immune System of Mosquitoes with A Novel Salicylate Derivative: A Bioinformatics-Based Study
Abstract: The present study aims to compare the interactions of a novel derivative of salicylic acid, 5-(2-nitroethynl) salicylic acid (5-SANA, salicylic acid nitroalkene), and salicylic acid with the critical residues of mosquito’s juvenile hormone binding protein (mJHBP). Given the better water solubility of 5-SANA and salicylic acid, it is believed that they can interact quicker than the natural substrate, juvenile hormone (JH), with the cavity of mJHBP, a circulating protein in …
Published in Research and Reviews : A Journal of Immunology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
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Computational Software Assisted Multiple Therapeutic Targets Oriented Screening of Some Natural Alkaloid Compounds
Abstract: The current efforts endeavor towards the computational exploration of some interestingpharmacological potentials of some natural alkaloids by using the Schrodinger Maestro 9.1software. The excellence in therapeutics was screened against five most imperative targets:Cyclin-Dependent Kinase-5 (anti-cancer), Cycloxygenase-2 (anti-inflammatory), Proteinkinase C (anti-cancer), Dipeptidyl peptidase (anti-diabetic), and Angiotensin-1-ConvertingEnzyme (anti-hypertensive). The alkaloids which were previously reported to possessantibiotic activities against Bacillus subtilis, Staphylococcus aureus, and Mycobacteriumsmegmatis and anti-photo-oxidative, have now perceived to be multi-dimensional …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 2, 2019 · pp. 5–9 Read article
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Insilico 3D Structure Modeling and Docking to Find Potent Inhibitors for Thrombocytopenia
Abstract: Lots of people are getting affected by various kinds of auto-immune disease in their day to day life and thrombocytopenia is one of them, which occurs due to lack of thrombocytes or platelets. Various kinds of vaccines, drugs are used to stop the disease, but the effect varies from person to person depending upon the immune system. In thrombocytopenia disease the integrin beta protein of human affects the person’s own …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 1, Issue 3, 2014 · pp. 31–40 Read article
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Pf Phosphatidylserine decarboxylase: Molecular modeling and inhibithors prediction
Abstract: Plasmodium falciparum (P.f) is a protozoan parasite responsible for the most severe and deadly form of malaria. The resistance of Pf to last resort antimalarial drugs has been reported, there is an urgent need to identify new therapeutic candidates for drug development. Advancements in bioinformatics technologies provide potential cost and time-effective solutions for predicting therapeutic candidates. Phosphatidylserine decarboxylase (PSD) is a member of the lyase family (more specifically, the carboxy-lyases), …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 2, 2023 · pp. 60–78 Read article
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Structural Analyses of SoxY and SoxZ Proteins from Epsilonproteobacterium Sulfurimonas denitrificans: A Structural Bioinformatics Approach
Abstract: Abstract:Molecular level participation of epsilonproteobacteria for the global sulfur oxidation phenomena is an essential zone to be indulged with. Epsilonproteobacteria aids in the microbial sulfur metabolism both at and beneath the seafloor. For the recycling of the inorganic sulfur compounds, microbial redox reactions are one of the responsible and most important reactions to maintain the environmental sulfur balance. These reactions are carried out by phylogenetically diverse sets of microorganisms. The …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 5, Issue 1, 2015 · pp. 35–44 Read article
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Molecular Docking of Abroma augusta Phytocompounds Against Estrogen Receptor Alpha (Er-Α) for the Treatment of Menstrual Disorders
Abstract: Menstrual disorders, including dysmenorrhea (painful menstruation), amenorrhea (absence of menstruation), and irregular menstrual cycles, significantly impact women’s reproductive health and overall well-being. These conditions often arise from hormonal imbalances, inflammation, and uterine dysfunction, necessitating effective therapeutic interventions. Current treatments, such as hormonal therapies (oral contraceptives, progestin-only pills), NSAIDs, and surgical procedures (endometrial ablation, hysterectomy), provide relief but often target symptoms rather than addressing the underlying causes. Consequently, there is a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 · pp. 1–12 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 · Vol. 1, Issue 3, 2023 · pp. 1–13 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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Experimental Studies and in silico Analysis on Quarum Sensing and System Simulation in Pseudomonas aeruginosa
Abstract: Pseudomonas aeruginosa is the most common pathogenic bacterium present in human microbial flora, biofilms, soil and water associated and support self microbial communications and survilance. The present study shows estimated protein concentration present in two days grown in Mullar hinton broth was resulted around 32.5 mg/ml. The studies in protein interaction on X-ray film with aqueous fruit and vegetable extracts showed good results with apple, straw berry, cucumber, grape, orrange, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 1, 2018 · pp. 1–8 Read article
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Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis
Abstract: Objectives: Nigella sativa, a plant considered around the world as the most treasured nutrient-rich herb for centuries together in different civilizations, is exceptionally known for its high levels of antioxidant properties. Free radical intensification due to oxidative stress plays a key role in the pathogenesis of rheumatoid arthritis by activating the NF-KB protein that regulates the expression of the genes involved in inflammation. Methods: This study involves in-silico approach to …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 42–55 Read article
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An in Silico Study of Selected Compounds from Garcinia spp. to Fight against Multidrug Resistant Bacteria
Abstract: AbstractBackground: Antibiotic resistant bacteria have emerged as a global threat. They have limited the number of available treatment options. New Delhi Metallo-beta-lactamase-1 (NDM-1) mediated drug resistance and efflux pump mediated drug resistance are among the major mechanisms associated with multidrug resistance.Objective: In our study, potential NDM-1 inhibitors as well as efflux pump inhibitors were identified through reverse chemogenomics from Garcinia spp. to deal with multidrug resistant bacteria. Method: Selected compounds …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 4, Issue 2, 2017 · pp. 1–4 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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Study of Anti-Leishmanial Activities of Metabolites on Leishmania major: A Structure-Based Drug Designing Approach
Abstract: Cutaneous Leishmaniasis is one of the major problem all over the world and has no suitable treatment to treat this disease. However, the range of drugs is limited and increased use of these drugs lead to multiple drug resistance and has posed a major concern. Here the genome sequences of Leishmania major (responsible for cutaneous Leishmaniasis) is identified for having few drug targets that are unique to these parasites. GPI …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 4, Issue 3, 2017 · pp. 30–40 Read article
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Resilience Building through Disaster Risk Reduction
Abstract: A catastrophe is a serious disruption to a society's functioning that causes mortal, material, profitable, and environmental losses beyond a community's capability to manage. It results from the admixture of hazards, surroundings of exposure, and lack of volume or measures to lower the implicit negative results of threat. Hence, catastrophe control may be delineated as the arranging and administration of effects and the responsibility for handling all philanthropic angles of …
Published in International Journal of Environmental Planning and Development Architecture · Vol. 2, Issue 2, 2024 · pp. 32–45 Read article
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A Novel Genetic Algorithm For Biomolecular Interaction Studies
Abstract: The examination of recent developments in genetic algorithms is covered in this work. The genetic algorithms chosen for analysis are those that the scientific community finds to be of considerable interest. The fresh and demanding researchers will benefit from this review's ability to provide a broader perspective on genetic algorithms. The popular algorithms' benefits and drawbacks, as well as how they are implemented, are presented. In order to aid novice …
Published in Journal of Microelectronics and Solid State Devices · Vol. 9, Issue 2, 2022 · pp. 22–28 Read article
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Hydroxylated Chalcone Derivatives as Future Aldose Reductase Inhibitors: Discovery through Docking Technique
Abstract: The research endeavors molecular docking assisted exploration of ALR inhibitory perspectives of some B-ring substituted hydroxyl group (A-ring) containing chalcone compounds against human aldose reductase in complex with NADP+ and the inhibitor IDD594 (PDB ID: 1US0) by utilizing the iGEMDOCK (Genetic Evolutionary Method for Molecular Docking) software. The present investigation immensely focused on the human aldose reductase inhibitory perspectives of some hydroxylated chalcone compounds. The inhibition of the enzyme by …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 1, 2019 · pp. 8–12 Read article