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212 articles for “docking studies”
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Docking Studies on Some Benzimidazole and Triazole Analogues as Antihypertensive Agents
Abstract: The incidence rate of hypertension continues a phenomenal rise and so, there is a growing need to identify novel therapeutic agents with improved efficacy and reduced side effects. In these circumstances, drugs acting on multiple targets could offer superior efficacy profiles compared with single target drugs. Some molecules have been designed using rational drug design approach and evaluated by performing docking studies. Targets used were an angiotensin-converting enzyme, angiotensin receptor, …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 5, Issue 2, 2018 · pp. 37–39 Read article
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Antibacterial, Cytotoxicity Studies of Azukia mungo (L.) Masam and Correlation with in silico Docking Studies
Abstract: Introduction and Background: Azukia genus plants rich in proteinaceous anti-nutrients like tannins (especially condensed tannins) has been shown to have anti-bacterial activity against Staphylococcus aureus and antineoplastic activity against lung and liver cancer cells. Five types of procyanidins (condensed tannins) have already been isolated from Azukia mungo and structurally elucidated. But its activity against the Methicillin resistant Staphylococcus aureus (MRSA) has not yet been shown. Hence we focus our work …
Published in Research and Reviews: A Journal of Toxicology · Vol. 7, Issue 2, 2017 · pp. 21–31 Read article
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In Silico Molecular Docking Studies of Phytoconstituents Identified in Curcuma zedoaria Rosc. on Acetylcholinesterase: An Enzyme Target for Anti Alzheimer’s Activity
Abstract: Alzheimer’s disease (AD) is a chronic, progressive and disabling organic brain disorder characterized by disturbances of multiple cortical functions. Acetylcholinesterase (AChE) inhibition is thought to be a promising approach towards the treatment of AD. The aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in Curcuma zedoaria Rosc. against AChE for anti-Alzheimer’s activity. In this perspective, phytoconstituents like bisdemethoxy curcumin, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 3, 2019 · pp. 9–14 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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3D-QSAR and Molecular Docking Studies of Triazol-Cycloalkanol Derivatives Used as Potent 3-Dehydroquinase II Inhibitors Against Mycobacterium tuberculosis
Abstract: Tuberculosis is a life threatening infectious disease caused by gram positive bacteria mycobacterium tuberculosis. Emergence of drug resistance, multi drug resistance and extensively drug resistance strain of mycobacterium make the situation more worst. It increases the mortality rate of tuberculosis patient, time duration and cost of treatment. Various inhibitors and drug molecules are designed to combat this fatal disease. Enzymes of shikimate pathway are responsible for production of essential amino …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 5, Issue 3, 2015 · pp. 18–28 Read article
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Protein Modeling and Drug Docking Studies on Potential Protein Target (E. coli–dosP) and Compound Aldehyde (Sumatriptan) using Bioinformatics Tools
Abstract: The aim of the present in silico studies is to find out the potential protein target in stationary phase-induced biofilm regulator (E. coli–dosP) and deliver the 3D structure and to introduce the best inhibitors of aldehydes (Sumatriptan) using molecular drug docking techniques. The potential chemical compound, Aldehyde (Sumatriptan) was retrieved from NCBI PubChem compound database and converted into the 3D structure using online smiles translator and finally docking studies were …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 5, Issue 3, 2018 · pp. 9–18 Read article
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Molecular Docking Studies of Moringa concanensis Nimmo Leaf Phytocompounds for Brain Cancer
Abstract: Phytochemicals are the secondary metabolites of medicinal plants and are considerably used in traditional cancer research. Computational methods involving virtual screening, shape and pharmacophore analysis and molecular docking have been used to select chemicals that target a particular protein or enzyme and to determine potential protein targets for well characterized as well as for novel phytocompounds. Objective of the present study is, in silico approach to identifying the anticancer activity …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 8, Issue 1, 2018 · pp. 26–34 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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Computational Molecular Docking Studies to Design Novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)-1H- indol-5-ol Derivatives for Estrogen Receptor Alfa in AF-2 Domain
Abstract: The present manuscript describes the designing of novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)- 1H-indol-5-ol derivatives as specific estrogen receptor alfa modulators and their screening by docking studies to determine the binding interaction for the best-fit conformations in the binding site of the ERα receptor. Based on the results of docking studies, the selected ligands reveal the all- important functional groups of the ligands that interact with active amino acid residues in the …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 12, Issue 3, 2025 · pp. 15–49 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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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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Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases
Abstract: Docking stimulation of antimicrobial compound SB7 against the active site of Mandelate racemase has been accomplished. This compound was engaged in various types of interactions with the binding site residues. Further, molecular modeling of all the target compounds was performed using MOPAC 2016 and various parameters were identified. SB1, SB2 and SB5 were found to be most stable compounds and had highest dipole moment. The compound SB8 came out to …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 3, Issue 3, 2016 · pp. 9–15 Read article
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Analysis of Docking Study on Protein Neprilysin (Neutral Endopeptidase) Inhibition for Anti-aging Treatment by Aloe Emodin and Aloe Emodin Carbonyl Derivative
Abstract: Attempts were made to perform comparative docking study of Aloe emodin and its derivative on Neprilysin (PDB code: 1R1J) by using VLife MDS software to ascertain the activity of both. From all the interactions (Hydrogen bond and vander waals) it was observed that, the common amino acids which interacts with the common ligand were ASN542A, ALA543A, ARG102A, ASN542A, VAL580A. The result showed that the AEC (–1790.15 KCal) showed high total …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 1, Issue 3, 2014 · pp. 6–11 Read article
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Protein-Tyrosine Phosphatase-1B (PTP-1B) Inhibitory Perspectives of Hydroxylated Chalcones: Exploration through Docking Studies
Abstract: The current research emphasized on exploring the Protein-Tyrosine Phosphatase-1 B (PTP-1B) inhibitory potentials of hydroxylated chalcone derivatives against PDB ID: 4I8N (PTP-1B in complex with an inhibitor [(4-{(2s)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid) by molecular docking approach using the iGEMDOCK (Genetic Evolutionary Method for Molecular Docking) software. The current molecular docking analysis of some hydroxylated chalcone derivatives have presented a profound inhibition of the antidiabetic target PTP-1B by interacting with the amino acid residues …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 6, Issue 1, 2019 · pp. 4–8 Read article
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Insilico Modelling and Comparative Docking Studies of EWS-FLI1 Responsible for Ewing Sarcoma in Human Beings
Abstract: Ewing’s sarcoma (EWS) is a small round-cell tumor typically arising in the bones, rarely in soft tissues, of children and adolescents. Patho-genomic translocations involving the EWS gene on chromosome 22 and an ETS-type gene (Fli1) on chromosome 11, are implicated in more than 95% of Ewing’s sarcomas. A chimeric transcript that consists of the N-terminus of EWS i.e., Transcriptional Activation Domain is fused to the C-terminal portion of FLI1 i.e., …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 1, Issue 1, 2014 · pp. 36–45 Read article
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Exploring Molecular Structural Requirement of Acetylcholinesterase Inhibitors Using Molecular Docking Study
Abstract: To explore the molecular structure requirement of acetyl-cholinesterase inhibitors, we used some flavonoid derivatives and calculated its binding interaction with acetylcholinesterase enzyme using 1EVE PDB. Flavonoids are one of the largest class and plant secondary metabolites known to have variety of biological activity for human wellbeing. Also reported its acetylcholinesterase inhibitory potency by various researchers. To know the properties and selection of flavonoids, we were used databases through Google Scholar, …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 5, Issue 3, 2018 · pp. 20–34 Read article
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Molecular Docking Study of Curcumin-Sugar Conjugates as Cholesterol Biosynthesis as well as Staphylococcus Aureus Virulence Inhibitor
Abstract: Methicillin resistant Staphylococcus Aureus infections are the major concern in both, communities as well as in clinics. Presqualene diphosphate is the key molecule obtained from farnesyl diphosphate for the biosynthesis of staphylophyloxanthin which is responsible for the virulence of Staphylococcus Aureus as well as for cholesterol biosynthesis in humans. We designed some natural curcumin-sugar conjugates that binds to the protein associated with the formation of presqualene diphosphate and inhibit it, …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 4, Issue 1, 2017 · pp. 15–21 Read article
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Investigation of Annonaceae Acetogenins for Inhibition of Dengue Viral Protease using in silico Docking Studies
Abstract: Dengue viruses (DENVs) cause severe and widespread epidemics of diseases such as dengue fever and dengue hemorrhagic fever/dengue shock syndrome. Unfortunately, there is at present neither prophylaxis nor specific treatment to cure the disease and thus it is need of the hour to develop new antiviral therapeutic agents to combat diseases caused by DENV. Non-structural protein NS3 play a major role in the processing of polyprotein and replication of the …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 9, Issue 1, 2019 · pp. 47–52 Read article
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Grid based docking study of some 2-(4-methylsulfonyl phenyl) pyrimidine derivatives (designed after QSAR studies) with Cyclooxygenase
Abstract: Molecular docking helps in studying drug/ligand or receptor/ protein interactions by identifying the suitable active sites in protein, obtaining the best geometry of ligand-receptor complex and calculating the energy of interaction for different ligands to design more effective ligands. In Grid based docking, after unique conformers of the ligand are generated, the receptor cavity of interest is chosen and a grid is generated around the cavity. Cavity points are found …
Published in International Journal of Antibiotics · Vol. 1, Issue 1, 2024 · pp. 23–41 Read article
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Molecular Docking studies of Benzodiazepine Derivatives With GABA(B) Receptor
Abstract: Benzodiazepines (BZDs) are pharmacologically significant compounds that act by binding to GABA A neurotransmitter receptors, subsequently augmenting GABA-induced chloride ion flux, consequently inducing neuronal hyperpolarization. Benzodiazepines are commonly used in the treatment of sleep disorders, anxiety, muscle spasms, seizure disorders, and some forms of depression. The primary inhibitory neurotransmitter, GABA, functions on two types of receptors: the ligand-gated GABA A/C receptors and the G protein-coupled GABA B receptors. These neurotransmitters …
Published in International Journal of Toxins and Toxics · Vol. 1, Issue 2, 2024 · pp. 1–14 Read article