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In silico drug repurposing for coronavirus (COVID-19): screening known HCV drugs against the SARS-CoV-2 spike protein bound to angiotensin-converting enzyme 2 (ACE2) (6M0J)

期刊: MOLECULAR DIVERSITY, 2023; 27 (3)

In this study, FDA-approved HCV antiviral drugs and their structural analogues-several of them in clinical trials-were tested for their inhibitory pro......

Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease

期刊: MOLECULAR DIVERSITY, 2023; 27 (4)

To fight against the devastating coronavirus disease 2019 (COVID-19), identifying robust anti-SARS-CoV-2 therapeutics from all possible directions is ......

Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors

期刊: MOLECULAR DIVERSITY, 2023; 27 (4)

In the polyol pathway, aldose reductase (AR) catalyzes the formation of sorbitol from glucose. In order to detoxify some dangerous aldehydes, AR is es......

Enantiopure β-isocyano-boronic esters: synthesis and exploitation in isocyanide-based multicomponent reactions

期刊: MOLECULAR DIVERSITY, 2023; 27 (5)

Various boron-containing isocyanides have been efficiently synthesized from the corresponding enantiopure beta-substituted beta-amino boronic acid pin......

Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors

期刊: MOLECULAR DIVERSITY, 2023; ()

Phosphoinositide kinases (PIKs) are a type of lipid kinase that acts as an upstream activator of oncogenic signaling. Presently accessible therapeutic......

QSAR analysis of five generations of cephalosporins to establish the structural basis of activity against methicillin-resistant and methicillin-sensitive Staphylococcus aureus

期刊: MOLECULAR DIVERSITY, 2023; ()

Solving the worldwide problem of growing bacterial drug resistance will require a short-run and medium-term strategy. Structure-activity relationship ......

Exploration of phytochemical compounds against Marburg virus using QSAR, molecular dynamics, and free energy landscape

期刊: MOLECULAR DIVERSITY, 2023; ()

Marburg virus disease (MVD) is caused by the Marburg virus, a one-of-a-kind zoonotic RNA virus from the genus Filovirus. Thus, this current study empl......

Green preparation of new pyrimidine triazole derivatives via one-pot multicomponent reactions of guanidine

期刊: MOLECULAR DIVERSITY, 2023; ()

In this research the goal was to produce novel pyrimidine triazole compounds in high yields using triethylamin as an efficient catalyst. These new com......

Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16

期刊: MOLECULAR DIVERSITY, 2023; 27 (2)

The coronavirus disease 19 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is affecting human life in an unprecede......

Interactions between HIV protease inhibitor ritonavir and human DNA repair enzyme ALKBH2: a molecular dynamics simulation study

期刊: MOLECULAR DIVERSITY, 2023; 27 (2)

The human DNA repair enzyme AlkB homologue-2 (ALKBH2) repairs methyl adducts from genomic DNA. Overexpression of ALKBH2 has been implicated in both tu......

Efficient method for the synthesis of novel methyl 4-cinnolinecarboxylate

期刊: MOLECULAR DIVERSITY, 2023; 27 (3)

A new method is designed for the synthesis of some novel methyl 3-aryl/alkyl-4-cinnolinecarboxylate with developed a general Richter cyclization throu......

1,3-Dipolar cycloaddition reactions of isatin-derived azomethine ylides for the synthesis of spirooxindole and indole-derived scaffolds: recent developments

期刊: MOLECULAR DIVERSITY, 2023; 27 (5)

The unique therapeutic and biological characteristics of spirooxindole have led to the presentation of numerous reactions for the synthesis of spiroox......

Synthesis, antileishmanial activity and molecular modeling of new 1-arylialkyl-3-benzoyl/cyclopropanoyl thiourea derivatives

期刊: MOLECULAR DIVERSITY, 2023; 27 (4)

Due to the lack of effective vaccine(s) against leishmania and also pharmacokinetics issues of current drugs, it is necessary to discover new antileis......

The impact of counterions in biological activity: case study of antibacterial alkylguanidino ureas

期刊: MOLECULAR DIVERSITY, 2023; 27 (3)

Trifluoroacetic acid (TFA), due to its strong acidity and low boiling point, is extensively used in protecting groups-based synthetic strategies. Inde......

Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors

期刊: MOLECULAR DIVERSITY, 2023; 27 (5)

To date, many HDAC6 inhibitors have been identified and developed but none is clinically approved as of now. Through this study, we aim to obtain nove......

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