Design, Synthesis and Studies of Novel Imidazoles

Design, Synthesis and Studies of Novel Imidazoles

Twenty-five novel imidazole analogs of <b>26(a–r)</b> and <b>27(a–g)</b> were designed, based on Quantitative Structure Activity Relationship (QSAR)studies. The designed compounds were subjected to molecular docking studies and predictive Absorption, Dissolution, Metabolism,...

Full description

Bibliographic Details
Main Authors:	Priyanka Chandra, Swastika Ganguly, Manik Ghosh
Format:	Article
Language:	English
Published:	MDPI AG 2021-11-01
Series:	Chemistry Proceedings
Subjects:	imidazole QSAR molecular docking binding mode analysis ADME
Online Access:	https://www.mdpi.com/2673-4583/8/1/78

Similar Items

Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
by: Yadav DK, et al.
Published: (2017-06-01)

QSAR, ADME-Tox, molecular docking and molecular dynamics simulations of novel selective glycine transporter type 1 inhibitors with memory enhancing properties
by: Mohamed El fadili, et al.
Published: (2023-02-01)

Novel Thiazole Derivatives Containing Imidazole and Furan Scaffold: Design, Synthesis, Molecular Docking, Antibacterial, and Antioxidant Evaluation
by: Fatimah Agili
Published: (2024-03-01)

QSAR Models for the Prediction of Plasma Protein Binding
by: Zeshan Amin, et al.
Published: (2013-02-01)

A computational approach to identify novel plant metabolites against Aspergillus fumigatus
by: Jamil Ahmed, et al.
Published: (2023-01-01)

In-silico investigations of novel tacrine derivatives potency against Alzheimer's disease
by: Mohamed El fadili, et al.
Published: (2024-03-01)

Novel alloxazine analogues: design, synthesis, and antitumour efficacy enhanced by kinase screening, molecular docking, and ADME studies
by: Doaa Samaha, et al.
Published: (2024-12-01)

Investigation of plant metabolites as potential inhibitors of Acinetobacter baumannii: An In-Silico approach
by: Jamil Ahmed, et al.
Published: (2023-01-01)

Building a ML-based QSAR model for predicting the bioactivity of therapeutically active drug class with imidazole scaffold
by: Komal Singh, et al.
Published: (2024-08-01)

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents
by: Amal S. Basaleh, et al.
Published: (2022-04-01)

Identification of novel PHGDH inhibitors based on computational investigation: an all-in-one combination strategy to develop potential anti-cancer candidates
by: Yujing Xu, et al.
Published: (2024-08-01)

Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis
by: Yakubu Ya'u Muhammad, et al.
Published: (2020-10-01)

Theoretical study for the inhibition ability of some bioactive imidazole derivatives against the Middle-East respiratory syndrome corona virus (MERS-Co)
by: Hassan Abdallah
Published: (2019-04-01)

Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity
by: Rosalvo Ferreira de Oliveira Neto, et al.
Published: (2025-01-01)

Antimicrobial, photocatalytic action and molecular docking studies of imidazole-based Schiff base complexes
by: R. Selwin Joseyphus, et al.
Published: (2022-01-01)

Galantamine Based Novel Acetylcholinesterase Enzyme Inhibitors: A Molecular Modeling Design Approach
by: Luciane B. Silva, et al.
Published: (2023-01-01)

Design, synthesis, and antitumor efficacy of novel 5-deazaflavin derivatives backed by kinase screening, docking, and ADME studies
by: Walaa A. Bedewy, et al.
Published: (2023-12-01)

Synthesis and in-silico studies of 4-(5-(2-(4-(5-aryl-1,2,4-thiadiazol-3-yl)phenyl)-1H-imidazol-4-yl)-1,3,4-thiadiazol-2-yl)pyridines
by: Shashikala Kethireddy, et al.
Published: (2024-01-01)

QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent
by: Abduljelil Ajala, et al.
Published: (2023-01-01)

Chalcone-related small molecules as potent antibacterial and antifungal agents: Design, synthesis, In vitro, and computational approaches
by: Narmin Hamaamin Hussen, et al.
Published: (2025-06-01)

Design, synthesis, in vitro and in silico studies of novel piperidine derived thiosemicarbazones as inhibitors of dihydrofolate reductase
by: Hina Aftab, et al.
Published: (2024-09-01)

Design, synthesis, structural characterization, in vitro anticancer activity, and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives
by: Reşit Çakmak, et al.
Published: (2025-06-01)

On the design and synthesis of antihypertensive 4 (5)- substituted imidazole derivatives/
by: 454688 Karjalainen, Arto
Published: (1981)

In Silico Drug Screening for Hepatitis C Virus Using QSAR-ML and Molecular Docking with Rho-Associated Protein Kinase 1 (ROCK1) Inhibitors
by: Joshua R. De Borja, et al.
Published: (2024-08-01)

Design, synthesis, in-silico studies and apoptotic activity of novel amide enriched 2-(1H)- quinazolinone derivatives
by: Naganjaneyulu Gariganti, et al.
Published: (2024-05-01)

Synthesis, Antifungal Activity and QSAR of Some Novel Carboxylic Acid Amides
by: Shijie Du, et al.
Published: (2015-03-01)

Novel quinazolines bearing 1,3,4-thiadiazole-aryl urea derivative as anticancer agents: design, synthesis, molecular docking, DFT and bioactivity evaluations
by: Sara Masoudinia, et al.
Published: (2024-02-01)

Synthesis, confirmations and biological evaluation of acid substituted Schiff base Derivatives: Unraveling insight through SAR, DFT, ADMET and molecular docking
by: Zaineb Amjid, et al.
Published: (2024-10-01)

Design, synthesis, and biological evaluation of novel imidazole derivatives as analgesic and anti-inflammatory agents: experimental and molecular docking insights
by: Gulam Muheyuddeen, et al.
Published: (2024-10-01)

Facile synthesis of some 5-(3-substituted-thiophene)-pyrimidine derivatives and their pharmacological and computational studies
by: S. H. Sukanya, et al.
Published: (2021-10-01)

Study of Acetylcholinesterase and Butyrylcholinesterase (AChE/BuChE) Inhibition Using Molecular Modelling Methods
by: Ferdaous Hasni, et al.
Published: (2023-11-01)

Design, synthesis and evaluation of novel 1,2,4-triazole derivatives as promising anticancer agents
by: Leila Emami, et al.
Published: (2022-11-01)

Design, synthesis, QSAR modelling and molecular dynamic simulations of N-tosyl-indole hybrid thiosemicarbazones as competitive tyrosinase inhibitors
by: Zahra Batool, et al.
Published: (2024-10-01)

Design, Synthesis, and Biological Evaluation of Pyridazinones Containing the (2-Fluorophenyl) Piperazine Moiety as Selective MAO-B Inhibitors
by: Muhammed Çeçen, et al.
Published: (2020-11-01)

Synthesis, computational studies and biological evaluation of novel Acenaphthoquinone-imidazole derivatives as dual inhibitors of HSP90 and Topo II in cancer therapy
by: Anitha Sadula, et al.
Published: (2023-01-01)

Molecular Recognition of Imidazole Derivatives by Co(III)-Porphyrins in Phosphate Buffer (pH = 7.4) and Cetylpyridinium Chloride Containing Solutions
by: Galina Mamardashvili, et al.
Published: (2021-02-01)

Bioisosteric Replacement in the Search for Biologically Active Compounds: Design, Synthesis and Anti-Inflammatory Activity of Novel [1,2,4]triazino[2,3-c]quinazolines
by: Oleksandr Grytsak, et al.
Published: (2024-10-01)

Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents
by: Debadash Panigrahi, et al.
Published: (2025-02-01)

Synthesis, spectroscopic investigation, molecular docking, ADME/T toxicity predictions, and DFT study of two trendy ortho vanillin-based scaffolds
by: Dhrubajyoti Majumdar, et al.
Published: (2023-06-01)

Synthesis, Characterization, Molecular Docking, and In Silico ADME Study for Some New Different Derivatives for Succiniohydrazide
by: Asmaa A. Maryoosh, et al.
Published: (2025-01-01)