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212 articles for “docking studies”
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Valeton Phytoconstituents from Curcuma Phaeocaulis as Prion Protein Mutant V210I Inhibitors: A Computational Docking and Virtual Screening Study
Abstract: Objective: Creutzfeldt-Jakob disease (CJD), a neurological disorder that is sporadic, fatal, communicable, and worsens rapidly, is caused by abnormal folding of prion proteins. Identifying and assessing the potential of phytocompounds from the Curcuma phaeocaulis Valeton plant as a new therapeutic candidate aimed at the treatment of CJD is the objective of this research article. Methods: In this experiment, we assessed outcomes following an in-silico assessment to design a new oral …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 2, 2023 · pp. 1–16 Read article
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Screening of Newer Phytoconstituents on Novel Enzymes for their Biological Activity
Abstract: Background: Hyperlipidemia and gout are prevalent metabolic disorders significantly impacting global health. The xanthine oxidase and HMG-CoA reductase pathways play pivotal roles in the pathophysiology of these conditions. This study explores the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors for these enzymatic targets, offering insights into innovative therapeutic strategies. Aim: To evaluate the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors of xanthine oxidase and HMG-CoA reductase …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 1, 2025 · pp. 81–86 Read article
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INVESTIGATING PHYTOCHEMICAL INHIBITORS OF PSEUDOMONAS AERUGINOSA'S AHL SYNTHASE LASI: A PATH TOWARD NOVEL THERAPEUTIC AGENTS
Abstract: Objectives: This study intended to explore the potential of phytochemicals from Allium sativum to inhibit AHL synthase LasI, a critical protein of the Quorum Sensing (QS) pathway in Pseudomonas aeruginosa, with the ultimate objective of developing therapeutic agents for managing P. aeruginosa infections. Methods: The physicochemical properties, toxicity, aggregation ability and binding potential of phytochemicals from Allium sativum to the protein AHL synthase LasI were determined. Physicochemical properties, toxicity and …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 3, 2023 · pp. 40–54 Read article
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In Silico Tau Protein Kinase I Inhibitory Activity of Some Commercially Available Flavonoids
Abstract: Molecular docking is a frequently used tool in computer-aided structure-based rational drug design. Flavonoids are a group of natural products which exhibits various biological and pharmacological activities. The primary objective of this study was to investigate the tau protein kinase I inhibitory activity of flavonoids using in silico docking studies. Memantine, a known neuro-receptor antagonist is currently used in the treatment of Alzheimer’s disease (AD). In silico docking studies were …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 2, Issue 1, 2015 · pp. 6–12 Read article
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IN SILICO EVALUATION OF INHIBITORY POTENTIAL OF SOME COMMERCIALLY AVAILABLE FLAVONOIDS AGAINST BETA- SECRETASE IN THE MANAGEMENT OF ALZHIEMER’S DISEASE
Abstract: In a continuing effort to develop multitargeted compounds as potential treatment agents against Alzheimer's disease (AD), a certain commercially available flavonoids were evaluated against crystal structure of beta-secretase enzyme using in silico docking studies. In this perspective, flavonoids like apigenin, galangin, gallocatechol, genistein, luteolin, myricetin, and theaflavin were selected. AutoDock 4.2 software was used for the in-silico docking studies which possess the principle of Lamarckian genetic algorithm. In the docking …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 6, Issue 2, 2019 · pp. 30–35 Read article
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In Silico Designing of Triazolothiadiazine as Anticancer Agents
Abstract: Cancer is irregular growth of cells and formation of tumor. There are approximately 9.6 million death reported globally. It is caused by physical or genetic factor. There are various targets for the inhibition of growth of cancerous cells. Inhibition of colchicines binding site of tubulin is promising target in field of cancer management. In this study, we designed 25 novel thiazole and triazolothiadiazine derivatives as colchicine binding site inhibitors and …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 6, Issue 1, 2019 · pp. 10–20 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 · Vol. 12, Issue 4, 2023 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 · Vol. 10, Issue 2, 2021 · pp. 1–9 Read article
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Design, Synthesis and Evaluation of Antitubercular Activity of Mannich Bases of Isoniazid-Containing Thiazolidin-4-one Rings
Abstract: Isoniazid (INH), the established antitubercular drug was selected as the lead for the design and development of antitubercular agents by many researchers. 4-thiazolidinones are well known heterocyclic compounds for their spectrum of biological activities such as antibacterial, antifungal [1], anticancer [2], antitubercular, anthelmintic, anti-inflammatory [3], analgesic [4], antithyroid, local anaesthetic, monoamine oxidase inhibition, anti-Toxoplasma gondii activity etc [5]. Modification of thiazolidinones via Mannich reaction to improve biological activity is also …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 7, Issue 1, 2016 · pp. 1–12 Read article
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DESIGNING OF COUMARIN ANALOGS: A NEW INSIGHT AS ENOL ACYL CARRIER PROTEIN REDUCATSE INHIBITORS
Abstract: Tuberculosis was almost certainly the leading cause of death in Europe and the United States in recorded history, although because of the multifarious forms of the disease. Based on literature we have designed coumarin linked with thiadiazole derivatives as antitubercular agents. To determine structural requirements, we carried out molecular docking study in which we found that our designed molecule have similar binding with enoyl acyl carrier protein reductase (InhA). The …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 6, Issue 2, 2019 · pp. 1–5 Read article
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Virtual Screening of Novel 2-substituted -5-hydroxy-1- (2-methyl-3-morpholinopropyl)-1H-indole-3- carboxamide Derivatives for Estrogen Receptor alpha in AF-2 domain for effective Anticancer Treatment
Abstract: Present manuscript describes designing of novel 2-substituted -5-hydroxy-1-(2-methyl-3- morpholinopropyl)-1H-indole-3-carboxamide derivatives as specific ERα modulators, discuss the selection criteria for 1ERR, several interactions between the ligand and the amino acid residues that would probably elicit fruitful modulation of the receptor. Accordingly, a ligand was observed to yield Gscore of -10.016 which was found comparable with the standard ligand Raloxifene (-11.869). The present work has been designed to discover some novel 2-substituted …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 12, Issue 2, 2025 · pp. 31–55 Read article
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Molecular Docking Approach on Thiazolidinedione Analogs as HIV-1-RT Inhibitors
Abstract: Potentially life threatening condition due to chronic syndrome caused by human immunodeficiency virus (HIV) is known as Acquired immunodeficiency syndrome(AIDS).Virus weakens the immune system of human being and body’s ability to fight against the organism, thereby causing the disease. When a person becomes infected with HIV, the virus attacks and weakens the immune system. In the given study, molecular docking study was performed on 30polysubstitutedThiazolidinedione (TZD) analogs as HIV-1 reverse …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 7, Issue 1, 2020 · pp. 1–6 Read article
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Exploring Glucagon-like peptide-1 as a Target Protein for Diabetes Mellitus Treatment: Molecular Docking and Pharmacokinetic Analysis of Phytocompounds from Momordica charantia
Abstract: Objective: This study aimed to use molecular docking techniques to explore the potential of GLP-1 (glucagon-like peptide-1) as a target protein for the treatment of diabetes mellitus, a chronic metabolic disease marked by elevated blood glucose levels. Given its crucial role in maintaining insulin secretion and glucose homeostasis, GLP-1 may serve as a future target for diabetes therapy. Method: The study employed a multi-phase method. Initially, protein extraction was carried …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 8–20 Read article
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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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Computational Analysis of Tinospora Cordifolia Phytochemicals as Potential Inhibitors of BRCA1-BRCT Domain Interaction in Breast Cancer
Abstract: Breast cancer is a leading cause of cancer-related deaths worldwide, accounting for a significant proportion of mortality rates among women. Despite current therapeutic approaches, the disease remains characterized by molecular heterogeneity, making it challenging to develop effective treatments. This study explores the potential of Tinospora cordifolia, a medicinal plant, in breast cancer therapy. Guduchi, scientifically known as Tinospora cordifolia, boasts a centuries-long history of use in traditional medicine, with a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 27–37 Read article
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Multi-Target Molecular Docking of Anantmul (Hemidesmus indicus) Compounds for Tay-Sachs Disease Treatment
Abstract: This research aimed to study the effects of the plant Anantmul (Hemidesmus indicus) in the treatment of Tay-Sachs disease using molecular docking studies. Tay-Sachs disease is a neurodegenerative autosomal recessive disorder caused due to accumulation of the molecule GM2 ganglioside which is caused due to lack of enzyme Beta Hexosaminidase which breaks down GM2 Ganglioside. Anantmul (Hemidesmus indicus) is a an ayurvedic plant used in the Indian subcontinent that has …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 61–69 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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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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Exploring the Therapeutic Potential of Grapeseed Phytoconstituent Through Molecular Docking Analysis for Multiple System Atrophy Treatment
Abstract: Objective: Alpha-synuclein (α-Syn) aggregates are a common neurodegenerative disorder associated with Parkinson’s disease and multiple system atrophy (MSA). As a fruit that is extensively grown, grapes have several pharmacological advantages when it comes to reducing oxidative stress. Research has indicated that grape seed phytoconstituents have a major effect on α-Syn. The objective of this study is to inquire into the pharmacological characteristics and potential therapeutic applications of grape seed derivatives …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 14–26 Read article
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Synthesis, Spectral Characterization and Computational Studies of Hydrazine Derivative
Abstract: (E)-1-(2,3-dimethoxy benzylidene)hydrazine (2,3-DMBH) is synthesized by condensation reaction. FT-IR, ¹H NMR, ¹³C NMR spectra were recorded for this compound. The synthesized compounds were evaluated as potential drug candidates through ADME analysis and Lipinski’s rule verification. Molecular docking studies against six proteins using AUTO DOCK software showed promising results. Among them, 2,3-DMBH exhibited strong binding affinities, particularly with 3ERT (-5.44 kcal/mol), followed by 5F90, 7E9B, and 3EWD. These findings suggest that …
Published in Emerging Trends in Chemical Engineering · Vol. 12, Issue 2, 2025 · pp. 1–17 Read article