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11 articles for “Molecular docking”
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Possible drugs for Huntington’s disease from Capsicum annuum developed using molecular docking against Huntington protein
Abstract: Objective: To evaluate the efficacy of Capsicum annuum as a suitable plant for the treatment of Huntington’s disease using Pyrx. Huntington’s disease results in the damage of the nervous system over a period of time. For this study, we take into consideration Capsaicin, a compound obtained from the fruit of Capsicum annuum (bell pepper) responsible for giving the fruit it’s pungent odor. Studies show that Capsaicin plays a crucial role …
Published in International Journal of Animal Biotechnology and Applications · Vol. 9, Issue 2, 2023 · pp. 27–29 Read article
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Integrative Network Pharmacology and Molecular Docking Analysis Reveals Potent Inhibition of Ovarian Cancer-Associated Proteins by Curcuma Longa Derivatives
Abstract: Objectives: A network pharmacology approach and molecular docking study were employed to explore how the active ingredients of Curcuma longa interact with protein targets associated with ovarian cancer. The objective was to explore the mechanism of action of these active ingredients. Methods: In this study, a total of 14 derivatives of Curcuma longa were selected to evaluate their binding affinity with specific target proteins (HLA, CDK-41, EGFR, Tumor suppressor p53 …
Published in International Journal of Applied Nanotechnology · Vol. 9, Issue 1, 2023 · pp. 45–67 Read article
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Molecular Docking of Catharanthus Roseus Bioactive Compounds of Targetinging Bovine Leukaemia Virus
Abstract: Therapeutic potential of Catharanthus roseus bioactive compounds as the 4PHO protein inhibitors, a pathogenetic determinative factor of BLV. This work describes the use of computational drug discovery approaches in estimating the interactions conducted between 40 phytocompounds of Catharanthus roseus and the 4PHO protein. Our work has determined the presence of Pamoic acid and Vindolinine hydrochloride as the optimal choice here. Pharmacokinetic screening exhibited drug-like properties to both the highly absorbed …
Published in International Journal of Animal Biotechnology and Applications · Vol. 11, Issue 2, 2025 · pp. 19–31 Read article
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Synthesis, computational analysis and biological evaluation of novel thiazolidinone derivatives
Abstract: Through multicomponent methods including 2-chloroquinoline-3-carbaldehyde,(1- methylpiperidin-4-yl) methanamine and thioglycolic acid, the work focuses on creating and assessing the antibacterial characteristics of a new 4-thiazolidinone heterocyclic. Spectral testing was used to validate the molecules' structures. All the compounds were screened for their antibacterial and antifungal activity using Agar-well diffusion; compared to the reference drugs such as Ampicillin, Ciprofloxacin, and Griseofulvin, the examined compounds demonstrated moderate to good efficacy, with inhibition zone …
Published in International Journal of Analytical and Applied Chemistry · Vol. 11, Issue 2, 2025 · pp. 30–40 Read article
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Synthesis of 2-(2,3-dichlorophenyl)-5-(substituted)-1,3,4-Oxadiazole Microcrystals by Solvothermal Method and Assessment of in vitroAntibacterial with Docking and in vivo Larvicidal Efficiency with Comprehensive Toxicological Studies
Abstract: 2,5-Disubstituted 1,3,4-oxadiazole compounds are among the most beneficial organic molecules of biological importance. In the current research, a new series of 2-(2,3-dichlorophenyl)-5-(substituted)-1,3,4-oxadiazole compounds have been synthesized solvothermally from derivatives of2,3-dichloro-N'-(substituted)benzohydrazide and Chloramine-T as an oxidizing agent using autoclave with good yield. The obtained products are micro-sized (5µm–20µm) crystals confirmed through SEM. The structures of synthesized compounds were confirmed through IR, 1H-NMR, 13C-NMR, mass Spectroscopy, Elementary analysis. Molecular docking study shows …
Published in International Journal of Nanomaterials and Nanostructures · Vol. 6, Issue 1, 2020 · pp. 29–44 Read article
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Melanoma’s Nemesis: Assessing the Pharmacological Impact of Curcumin and its Analogues as Inhibitors of Identified Biomarkers Via Network Pharmacology
Abstract: Objectives: Since the advent of next-generation sequencing, melanoma has been recognized as an immensely heterogeneous disease, leading to the discovery of numerous underlying genetic drivers over time. Bioinformatic and machine learning analyses have become increasingly prevalent in risk stratifying melanoma patients with high accuracy, leveraging genetic, clinical, and histopathological inputs. Via various research curcumin has been identified and also shown therapeutic efficacy in Melanoma. In order to reveal the interactions …
Published in International Journal of Applied Nanotechnology · Vol. 9, Issue 1, 2023 · pp. 33–44 Read article
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Screening And Docking Studies Of Phytocompounds For Targeting Breast Cancer Receptors And Proteins
Abstract: Phytocompounds, historically endorsed by Ayurveda, have long been recognized for their therapeutic potential in addressing various ailments, including complex diseases. Investigating their efficacy in breast cancer treatment has become a focus of research, employing molecular docking and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses.A study was conducted utilizing 40 selected phytocompounds to assess their impact on various breast cancer receptors and proteins. Molecular docking simulations were performed using iGEMDock and …
Published in International Journal of Animal Biotechnology and Applications · Vol. 9, Issue 2, 2023 · pp. 9–19 Read article
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Oil Extraction, Biochemical Analysis, and Antimicrobial Activities for Active Compound Valorization in Yellow Mustard (Sinapis alba L.) Seeds and Production of Microbial Oil Using Saccharomyces cerevisiae
Abstract: *Author for CorrespondenceDowluru SVGK Kaladhar E-mail: [email protected] 1Professor, Department of Microbiology and Bioinformatics, UTD, Atal Bihari Vajpayee University, Bilaspur, Chhattisgarh, India2Student, Department of Microbiology and Bioinformatics, UTD, Atal Bihari Vajpayee University, Bilaspur, Chhattisgarh, India3Student, Department of Biotechnology, DP Vipra College, Bilaspur, Chhattisgarh, India Received Date: June 17, 2026Accepted Date: June 24, 2026Published Date: August 15, 2026 Citation: Dowluru S. V. G. K. Kaladhar, Vinay Kumar, Dowluru V. L. Lolini. Oil …
Published in International Journal of Plant Biotechnology · Vol. 12, Issue 2, 2026 · pp. 55–61 Read article
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Isocoreopsin and Glycogen Phosphorylase – An in-silico Interaction Study: A New Way to Tackle Type 2 Diabetes (T2D)†
Abstract: The activity of glycogen phosphorylase (GP) plays a crucial role in regulating glycogen metabolism, and its excessive activity has been closely linked to the pathogenesis of metabolic disorders, such as type 2 diabetes (T2D). Therefore, targeting GP inhibition has emerged as a significant therapeutic strategy for managing this disease. Current research focuses on the discovery and development of novel small molecules capable of suppressing GP activity. Among these, flavonoids have …
Published in International Journal of Environmental Chemistry · Vol. 11, Issue 1, 2025 · pp. 76–80 Read article
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In silico evaluation for the repurposing of antiviral drugs towards multiple targets of monkey pox viral disease
Abstract: Objective: Monkeypox is a growing public health problem. The disease is caused by the monkeypox virus. The latest epidemic has been linked to previously unknown mutations and variations. Tecovirimat is a poxvirus medication that has been licenced by the US Food and Drug Administration (FDA). Otherwise, there is little pharmacopoeia and scientific interest inmonkeypox. Computational screening and molecular interactions were used in this work to investigate the possible repurposing of …
Published in International Journal of Animal Biotechnology and Applications · Vol. 9, Issue 1, 2023 · pp. 22–32 Read article
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Xanthommatin as Agonist for Plant’s Abscisic Acid Receptor PYL10: OCTOPUS SKIN PIGMENT TO HELP PLANTS STOP SWEATING - An in-Silico Evaluation
Abstract: As the world moves from global warming to the global boiling stage, drought conditions will lead to tremendous loss in the realm of agriculture. Abscisic acid, a plant hormone, controls many physiological and developmental processes in plants, such as how they respond to biotic and abiotic conditions. Researchers have synthesized agonists of ABA receptors to get around the problems with natural ABA. The need of the hour is to design …
Published in International Journal of Agrochemistry · Vol. 11, Issue 1, 2025 · pp. 1–11 Read article