In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors

Kouassi, Koffi Alexis Respect; Ganiyou, Adenidji; Didier, Diomande Gbe Gondo; Bénié, Anoubilé; Ziao, Nahossé

doi:10.4236/cc.2022.102002

Cited by 4 publications

(2 citation statements)

References 34 publications

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“…Although coulombic, solvation, and van der Waal free energies were briefly mentioned in (Table 2). The ceftaroline fosamil complex exhibited more stability than the rimegepant complex because it showed less binding free energy in the active site 51 …”

Section: Resultsmentioning

confidence: 99%

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Drug repositioning to discover novel ornithine decarboxylase inhibitors against visceral leishmaniasis

Sheikh

Ansari²,

Hassan

et al. 2023

J of Molecular Recognition

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Visceral leishmaniasis (VL) is caused by Leishmania donovani (Ld), and most cases occur in Brazil, East Africa, and India. The treatment for VL is limited and has many adverse effects. The development of safer and more efficacious drugs is urgently needed. Drug repurposing is one of the best processes to repurpose existing drugs. Ornithine decarboxylase (ODC) is an important target against L. donovani in the polyamine biosynthesis pathway. In this study, we have modeled the 3D structure of ODC and performed high‐throughput virtual screening of 8630 ZINC database ligands against Leishmania donovani ornithine decarboxylase (Ld ODC), selecting 45 ligands based on their high binding score. It is further validated through molecular docking simulation and the selection of the top two lead molecules (ceftaroline fosamil and rimegepant) for Molecular Dynamics (MD) simulation, Density functional theory (DFT), and molecular mechanics generalized born surface area (MMGBSA) analysis. The results showed that the binding affinities of ceftaroline fosamil, and rimegepant are, respectively, −10.719 and 10.159 kcal/mol. The docking complexes of the two lead compounds, ceftaroline fosamil, and rimegepant, with the target ODC, were found stable during molecular dynamics simulations. Furthermore, the analysis of MMGBSA revealed that these compounds had a high binding free energy. The DFT analysis showed that the top lead molecules were more reactive than the standard drug (pentamidine). In‐silico findings demonstrated that ceftaroline fosamil, and rimegepant might be recognized as potent antagonists against ODC for the treatment of VL.

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Section: Resultsmentioning

confidence: 99%

“…The ceftaroline fosamil complex exhibited more stability than the rimegepant complex because it showed less binding free energy in the active site. 51…”

Section: Estimation Of Mmgbsa Free Binding Energymentioning

confidence: 99%

Drug repositioning to discover novel ornithine decarboxylase inhibitors against visceral leishmaniasis

Sheikh

Ansari²,

Hassan

et al. 2023

J of Molecular Recognition

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In-silico lead identification of the pan-mutant IDH1 and IDH2 inhibitors to target glioblastoma

Satarker

Kumar

et al. 2023

Journal of Biomolecular Structure and Dynamics

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Integrated in vivo and in silico evaluation of sweet basil oil as a protective agent against cisplatin-induced neurotoxicity in mice

Mohamed

Shehata

Labib

et al. 2023

Beni-Suef Univ J Basic Appl Sci

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Background Cisplatin is a wide-ranging antineoplastic drug. Neurotoxicity is one of cisplatin’s side effects that restrict its usage. This study aimed to investigate the possible protective properties of sweet basil oil against cisplatin-induced neurotoxicity in mice. A docking study was carried out to elucidate the fundamental mechanism of sweet basil oil’s ameliorative influence. Thirty male mice were allocated into three groups as follows: control group, cisplatin group (2.3 mg/kg), and sweet basil oil group (25 µl/kg basil oil + cisplatin 2.3 mg/kg). Cisplatin was given for five successive days, followed by five days of rest, for two cycles, while sweet basil oil was orally administered for 21 successive days. Results Our results revealed that sweet basil oil’s antioxidant activity ameliorated the oxidative stress induced by cisplatin in mice’s brains via lowering MDA levels and increasing CAT activity and Nrf2 levels. Also, the anti-apoptotic activity of sweet basil oil was obvious via lowering the gene expression levels of Bid and caspase-3 but did not affect the serum level of P38 MAPK. Changes in acetylcholinesterase activity, serotonin and dopamine levels induced by cisplatin were significantly alleviated by sweet basil oil. Conclusion Sweet basil oil can be used as a food supplement to guard against cisplatin-induced neurotoxicity. Graphical abstract

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In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors

Cited by 4 publications

References 34 publications

Drug repositioning to discover novel ornithine decarboxylase inhibitors against visceral leishmaniasis

Drug repositioning to discover novel ornithine decarboxylase inhibitors against visceral leishmaniasis

In-silico lead identification of the pan-mutant IDH1 and IDH2 inhibitors to target glioblastoma

Integrated in vivo and in silico evaluation of sweet basil oil as a protective agent against cisplatin-induced neurotoxicity in mice

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