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9 articles for “Autodocking”
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A Computational Study to Elucidate the Phytochemicals as An Antagonist Against Pruritis in Psoriasis
Abstract: Objective: Psoriasis is a chronic, non-contagious, auto-immune skin disorder that causes inflammation, pain, and itching in the affected areas. The etiology of this condition is not entirely understood, and while there are treatments available to manage the symptoms, there is currently no cure. The Transient receptor potential cation channel, subfamily Vanillin, member 3 (TRPV3), present in keratinocytes, allegedly had a part in the development of psoriasis-related pain and itching. Specifically, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 49–61 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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In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 Read article
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Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 Read article
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In-silico Approach of Few Selected Phytoconstituents on Newer Cancer Targets
Abstract: Background: Cancer’s high death rates are mainly due to, drug resistance and unmet medical demands. It necessitates novel anticancer medications. AI tools aid in efficient and faster drug discovery by analyzing data, modeling processes and optimizing pipeline stages. Aim: The aim of this present study is to evaluate phytoconstituents against novel and newer cancer targets. Methodology: The ligands Daidzein, Resveratrol and Genistein were targeted against the Glutamate dehydrogenase (PDB ID …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 3, 2024 · pp. 12–17 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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Evaluating Andrographis paniculata Phytochemicals as Potential Glioma Therapeutics via Molecular Docking Approach
Abstract: Evaluating Andrographis paniculata Phytochemicals as Potential Glioma Therapeutics via Molecular Docking ApproachGlioneuronal tumors and gliomas are grade I tumors classified by the World Health Organization (WHO). They typically grow slowly and primarily affect infants, children, and teenagers, but can also occur in adults. They mostly cause seizures caused by gangliomas. Most current treatments include surgery and radiotherapy. Since this disease affects children, the current treatments may cause complications. Andrographis paniculata …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 82–93 Read article
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In-Silico Repurposing of Antipsychotic Drugs Against Novel Protein Targets in Multidrug-Resistant Mycobacterium tuberculosis
Abstract: Multidrug-resistant TB is a growing worldwide health concern, particularly in high-burden areas. Resistance to frontline drugs like isoniazid and rifampicin is caused by mutations in key Mycobacterium tuberculosis proteins. Given the difficulty of developing new antibiotics, medication repurposing offers a good alternative. The potential use of molecular docking to target resistance-associated TB proteins with FDA-approved antipsychotic drugs is investigated in this work. Three proteins were selected: InhA (PDB ID: 5W07), …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 1, 2026 · pp. 49–63 Read article
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Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations
Abstract: Snakebite envenoming is a neglected health threat impacting millions of people each year especially in tropical and subtropical countries. Ethnomedicinal plants are sources of various bioactive compounds and have been utilised by several tribes across the world for centuries. Aristolochia indica is a perennial herb mentioned in the Indian Ayurveda with a long history of use against snake venom, scorpion venom, fevers, rheumatic arthritis, liver ailments, leishmaniasis etc. The major …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 1, 2026 Read article