Microwave-assisted synthesis of (6-((1-(4-aminophenyl)-1H-1,2,3-triazol-4-yl)methoxy)substituted benzofuran-2-yl)(phenyl)methanones, evaluation of in vitro anticancer, antimicrobial activities and molecular docking on COVID-19

Dharavath, Ravinder; Sarasija, M.; K, Prathima; Reddy, M. Ram; Panga, Shyam; Thumma, Vishnu; Ashok, D.

doi:10.1016/j.rechem.2022.100628

Cited by 9 publications

(6 citation statements)

References 46 publications

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“…Auto dock Vina integrated PyRx is an open‐source software tool used for present molecular docking study [33–35] . For better understanding the binding interactions between ligand and target molecules, docking simulations were performed on the crystal structure of glucosamine‐6‐phosphate synthase (PDB ID: 2VF5) [36,37] (GlmS) of E.coli and Secreted aspartic proteinase (Sap) 1 (PDB ID: 2QZW) [38] of C. Albicans [39,40] . These results are comparable to investigational data with best docking scores and promising binding interactions.…”

Section: Resultsmentioning

confidence: 99%

Bis 1, 2, 3‐ Triazoles Linked Deoxybenzoin Hybrids as Antimicrobial Agents: Synthesis, In Vitro and In Silico Screening

Aitha

Thumma²,

Ambala

et al. 2023

ChemistrySelect

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A series of new deoxybenzoin based bis 1,2,3‐triazole analogues were synthesized and reported in the present communication. Synthesis of analogues were accomplished by a convenient 3 step protocol incorporating Friedel craft acetylation, propargylation and copper‐catalyzed click chemistry in final step to afford 1,2,3‐triazole moiety. The title compounds were screened for antimicrobial activity against two gram positive bacteria viz. S. aureus, B. cereus and two gram negative bacteria viz. E. coli, P. aeruginosa, and three fungus viz. C. albicans, A. niger, A. flavus strains. Compound containing 4‐fluoro substitution (7a) showed slightly superior in‐vitro antimicrobial activity than reference drugs Ciprofloxacin and Fluconazole. SAR of developed hybrids with reference to antimicrobial activity was predicted and presented. In‐silico bioactivity is investigated by molecular docking studies against the crystal structures of glucosamine‐6‐phospate synthase (PDB ID: 2VF5) and secreted aspartic proteinase (PDB ID: 2QZW) which endorsed good binding interactions.

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Section: Resultsmentioning

confidence: 99%

Bis 1, 2, 3‐ Triazoles Linked Deoxybenzoin Hybrids as Antimicrobial Agents: Synthesis, In Vitro and In Silico Screening

Aitha

Thumma²,

Ambala

et al. 2023

ChemistrySelect

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“…The SwissADME, pkCSM, and ProTox II software were used for ADMET analysis [ 33 , 34 ]. All ADME properties were determined by the SwissADME software, except the clearance calculated by the pkCSM software.…”

Section: Methodsmentioning

confidence: 99%

Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and ADMET Analysis

Soudani

Zaki²,

Alaqarbeh³

et al. 2023

Chemistry Africa

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At the end of 2019, the world faced a big challenge and crisis caused by the SARS-CoV-2 virus. It spreads rapidly and is contagious; no treatment has officially been found. Algeria has used medicinal plants native to the country to defend against this pandemic. The objective of this paper is based on a molecular docking study of the active compounds of five Algerian medicinal plants with their target Sars-2Cov-2 virus protease to assess their potential antiviral activity against COVID-19. Innovative software and computerized databases were introduced into the in-silico domain, mainly the Auto-Dock software version 1.5.6. Similar results were obtained for all ligands, with a better chemical affinity of − 5.600 kcal/mol for the protease target 6LU7 and − 5.700 kcal/mol for the protease target 6WTT, with an average of − 4.227 kcal/mol and − 4.221 kcal/mol, respectively. The protease targets 6LU7 and 6WTT. In the ADME-Tox study, the active compounds of Algerian medicinal plants also demonstrated an excellent pharmacokinetic and toxic profile. Best scores were noted for cedrol, camphor, and eucalyptol. A molecular dynamics simulation showed the stability of camphor-6LU7 and cedrol-6LU7 complexes, favoring the biological potential of white artemisia and cypress plants. Graphical Abstract

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“…To study the interactions between newly synthesized ligand molecules and target proteins, the crystal structure of COVID-19 main protease in complex with an inhibitor N3 [44][45][46] (PDB ID: 6LU7) (M pro ) was downloaded from Protein Data Bank (www.rcsb.org). Initially, receptor molecules were prepared by using Biovia discovery studio, water molecules and existing ligand in active pocket were removed and saved the PDB file.…”

Section: -(((1-(2-chlorophenyl)-1h-123-triazol-4-yl)methoxy)methyl)-2...mentioning

confidence: 99%

New 2‐Phenylquinoline‐Based Bis‐Methoxymethyl‐1,2,3‐Triazoles as Potential Antimicrobial Agents: Synthesis and Molecular Docking Studies against COVID‐19

Yaku

Dhanavath

Thumma³

et al. 2023

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Synthesis of novel 2‐phenylqinoline conjugated bis‐triazole analogues 8(a–n) demonstrated by a series of reactions concerning Vilsmeier‐Haack reaction, Suzuki‐Miyaura cross coupling, reduction of carbonyl groups, and click reaction. The structure of final compounds predicted based on IR, 1H, 13C NMR and Mass spectral data analysis. The title compounds were screened for their in vitro antimicrobial activities against two‐gram positive (S. aureus and S. pyogens) and two‐gram negative (P. aeruginosa and E. coli) bacteria, and two fungal strains (S. rolfs and F. ricini) by employing Amoxicillin and Bavistin as standard drugs, respectively. The compound containing 3‐chlorophenyl, 4‐(trifluoromethyl)phenyl, 3,4‐dimethylphenyl and 3‐fluoro‐4‐chlorophenyl residues, indicated promising antibacterial activity and the best antifungal activity was reported for compounds containing 3‐chlorophenyl, 4‐methoxyphenyl and 4‐(trifluoromethyl)phenyl residues. Further, Insilco screening of these compounds against COVID‐19 main protease of corona virus had displayed good docking scores and binding interactions in its active site pocket.

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Microwave-assisted synthesis of (6-((1-(4-aminophenyl)-1H-1,2,3-triazol-4-yl)methoxy)substituted benzofuran-2-yl)(phenyl)methanones, evaluation of in vitro anticancer, antimicrobial activities and molecular docking on COVID-19

Cited by 9 publications

References 46 publications

Bis 1, 2, 3‐ Triazoles Linked Deoxybenzoin Hybrids as Antimicrobial Agents: Synthesis, In Vitro and In Silico Screening

Bis 1, 2, 3‐ Triazoles Linked Deoxybenzoin Hybrids as Antimicrobial Agents: Synthesis, In Vitro and In Silico Screening

Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and ADMET Analysis

New 2‐Phenylquinoline‐Based Bis‐Methoxymethyl‐1,2,3‐Triazoles as Potential Antimicrobial Agents: Synthesis and Molecular Docking Studies against COVID‐19

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