Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Anthony, L. Athishu; Rajaraman, D.; Sundararajan, G.; Suresh, M; Nethaji, P.; Ramakrishnan, Jaganathan; Kumaradhas, Poomani

doi:10.1016/j.molstruc.2022.133483

Cited by 11 publications

(3 citation statements)

References 53 publications

(53 reference statements)

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“…Anthony et al, 90 prepared a piperidine derivative and screened it for its inhibitory potential against COVID-19’s main protease (M pro ) through molecular docking and molecular dynamics simulation. Compound 57 demonstrated the highest binding affinity against COVID-19 (6WCF-6Y84) receptors with docking scores of −11.10 and −11.25kcal/mol, whereas the control drug hydroxychloroquine had docking score values of −8.96 and −8.68 kcal/mol.…”

Section: In Silico Studies Of Covid-19mentioning

confidence: 99%

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

Nazir,

Ahmad,

Aslam

et al. 2024

DDDT

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The Coronavirus disease 2019 (COVID-19) pandemic is one of the most considerable health problems across the world. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the major causative agent of COVID-19. The severe symptoms of this deadly disease include shortness of breath, fever, cough, loss of smell, and a broad spectrum of other health issues such as diarrhea, pneumonia, bronchitis, septic shock, and multiple organ failure. Currently, there are no medications available for coronavirus patients, except symptom-relieving drugs. Therefore, SARS-CoV-2 requires the development of effective drugs and specific treatments. Heterocycles are important constituents of more than 85% of the physiologically active pharmaceutical drugs on the market now. Several FDA-approved drugs have been reported including molnupiravir, remdesivir, ritonavir, oseltamivir, favipiravir, chloroquine, and hydroxychloroquine for the cure of COVID-19. In this study, we discuss potent anti-SARS-CoV-2 heterocyclic compounds that have been synthesized over the past few years. These compounds included; indole, piperidine, pyrazine, pyrimidine, pyrrole, piperazine, quinazoline, oxazole, quinoline, isoxazole, thiazole, quinoxaline, pyrazole, azafluorene, imidazole, thiadiazole, triazole, coumarin, chromene, and benzodioxole. Both in vitro and in silico studies were performed to determine the potential of these heterocyclic compounds in the fight against various SARS-CoV-2 proteins.

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Section: In Silico Studies Of Covid-19mentioning

confidence: 99%

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

Nazir,

Ahmad,

Aslam

et al. 2024

DDDT

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“…The negative value is represented in red color, the positive d norm in blue color. Gray means that d norm is zero, and the surface indicates contacts equal to van der Waals radii [32,33].…”

Section: Hirshfeld Surfacementioning

confidence: 99%

Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin

Kadela-Tomanek,

Bębenek,

Sokal

et al. 2023

Crystals

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The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin was investigated through various experimental and theoretical methods. X-ray diffraction, Hirshfeld surface, experimental and calculated FT-IR spectra analysis, molecular electrostatic potential (MEP) and molecular orbital (HOMO and LUMO) were used for the analyses. It was found that the introduction of a triazole substituent affects the arrangement of molecules in the crystal structure and the formation of hydrogen bonds. The Hirshfeld surface analysis shows that the red regions are concentrated near groups, which create hydrogen bonds, which means that the hydrogen bonds are strong. The analysis of HOMO and LUMO orbitals and the chemical reactivity descriptors shows that the compound is kinetically and chemically stable. A molecular electrostatic potential map was used to analyze the electrophilic and nucleophilic area in the molecule.

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“…Numerous naturally occurring substances, including biotin, histidine, histamine, pilocarpine alkaloids, and vitamin B12, include it. Additionally, it has been discovered that imidazole functions as an active ingredient in antifungal substances such as clotrimazole, ketoconazole, miconazole, isoconazole, and Econozole, therapeutic potential (4), Analgesic and Anti-Inflammatory Activity (5), Antibacterial And Anti-Inflammatory (6), antimicrobial agents (7), Antioxidant, and Antiproliferative (8), Cytotoxic evaluation (9), anticonvulsant activity (10,11), -amylase inhibition activity (13), COVID-19 main protease (14). The wide range of applications for substituted imidazoles has led to the development of numerous synthetic processes for their synthesis.…”

Section: Introductionmentioning

confidence: 99%

TiO₂ nanoparticles as reusable catalysts for the efficient synthesis of 2, 4, 5-trisubstituted-1H-imidazoles

Lakshman,

Srinivasa Rao,

Kadgamala

et al. 2024

J. Phys.: Conf. Ser.

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A simple, highly efficient and eco-friendly protocol for the synthesis of 2,4,5-trisubstituted-1H-imidazoles via one-pot three component condensation of benzil, aldehydes and ammonium acetate under solvent-free conditions has been achieved utilizing TiO2. The applicability of this procedure was investigated further in relation to the synthesis of fused imidazoles that exhibit structural versatility. The remarkable features of this methodology are excellent yields in shorter reaction times, cleaner reaction profile, and environmentally benign nature, use of non-toxic, readily synthesizable, inexpensive and recyclable catalyst. The titled compounds can be confirmed advanced spectroscopic evaluation by 1HNMR, 13CNMR and LCMS. The synthesis of green nanoparticles utilizing green protocols is a very good, safe, effective, and environmentally friendly technique in Nano science research. These are employed in many scientific fields. These are used in the catalysis

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Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Cited by 11 publications

References 53 publications

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin

TiO₂ nanoparticles as reusable catalysts for the efficient synthesis of 2, 4, 5-trisubstituted-1H-imidazoles

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Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Cited by 11 publications

References 53 publications

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin

TiO2 nanoparticles as reusable catalysts for the efficient synthesis of 2, 4, 5-trisubstituted-1H-imidazoles

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Product

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TiO₂ nanoparticles as reusable catalysts for the efficient synthesis of 2, 4, 5-trisubstituted-1H-imidazoles