Design of novel coumarins as potent Mcl-1 inhibitors for cancer treatment guided by 3D-QSAR, molecular docking and molecular dynamics

Osman, Esraa Albasher; Abdalla, Mohammed Abdalrahman; Abdelraheem, Mohja Omer; Ali, Mubarak Fadlalla; Osman, Shima Albasher; Tanir, Yasmin Mohamed; Abdelrahman, Mohammed; Ibraheem, Walaa; Alzain, Abdulrahim A.

doi:10.1016/j.imu.2021.100765

Cited by 10 publications

(4 citation statements)

References 38 publications

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“…The 3D QSAR model contours, illustrated in Figure 4 , provide valuable insights into the factors influencing the insecticidal activity of the studied molecules [ 18 , 19 ]. The contours reveal that bulky groups are well accommodated on both the verbenone and benzene rings at specific positions.…”

Section: Resultsmentioning

confidence: 99%

“…The 3D QSAR model contours, illustrated in Figure 4, provide valuable insights into the factors influencing the insecticidal activity of the studied molecules [18,19]. The The 3D QSAR model contours, illustrated in Figure 4, provide valuable insights into the factors influencing the insecticidal activity of the studied molecules [18,19]. The contours reveal that bulky groups are well accommodated on both the verbenone and benzene rings at specific positions.…”

Section: D Qsarmentioning

confidence: 99%

“…These results instill confidence in the model's suitability for prediction and analysis of the synthesized scaffold. The 3D QSAR model contours, illustrated in Figure 4, provide valuable insights into the factors influencing the insecticidal activity of the studied molecules [18,19]. The The 3D QSAR model contours, illustrated in Figure 4, provide valuable insights into the factors influencing the insecticidal activity of the studied molecules [18,19].…”

Section: D Qsarmentioning

confidence: 99%

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Cantharidin-Based Verbenone Derivatives as a Novel Insecticide against Plutella xylostella: Design, Synthesis, Insecticidal Activity Evaluation, and 3D QSAR Study

Lee,

Nada,

Kim

et al. 2023

Biomolecules

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The diamondback moth is a detrimental insect pest of brassicaceous crops which was among the first crop insects to be reported as DDT resistant. It has since proven to be significantly resistant to nearly every synthetic insecticide used in the field in many crucifer-producing regions. Due to insecticide control failures in some parts of the world, economically viable crucifer production is now all but impossible. As a result, there has been an increasing effort to identify new compounds with strong pesticidal activity. Cantharidin is one such compound that has been shown to be highly effective against a variety of insect pests. However, its chemical synthesis and potential toxicity to non-target organisms have been a major source of concern. Herein, using rational design approaches, a new series of cantharidin-based verbenone derivatives were synthesized and evaluated for their insecticidal activities against the diamondback moth. Among different compounds screened, compounds 6a, 6h, 6i, and 6q emerged as the most potent compounds exhibiting 100% mortality at a concentration of 100 mg/L after four days. These compounds demonstrated a good anti-feeding effect against the diamondback moth on cabbage leaves. Subsequently, a 3D QSAR study was carried out to identify the key structural features of the synthesized compounds and their correlation with insecticidal activity.

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Section: Resultsmentioning

confidence: 99%

Section: D Qsarmentioning

confidence: 99%

Section: D Qsarmentioning

confidence: 99%

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Cantharidin-Based Verbenone Derivatives as a Novel Insecticide against Plutella xylostella: Design, Synthesis, Insecticidal Activity Evaluation, and 3D QSAR Study

Lee,

Nada,

Kim

et al. 2023

Biomolecules

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“…MM-GBSA bonding-free energies were calculated with the Prime of Schrodinger [ 32 ]. The binding-free energy of protein and ligand can be calculated using the following equation: where G complex is the energy of the protein–ligand complex, G protein is the energy of the protein and G ligand energy of the ligand.…”

Section: Methodsmentioning

confidence: 99%

Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics

et al. 2022

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A virus called severe acute respiratory distress syndrome coronavirus type 2 (SARS‐CoV‐2) is the causing organism of coronavirus disease 2019 (COVID-19), which has severely affected human life and threatened public health. The pandemic took millions of lives worldwide and caused serious negative effects on human society and the economy. SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp) are interesting targets due to their crucial role in viral replication and growth. Since there is only one approved therapy for COVID-19, drug repurposing is a promising approach to finding molecules with potential activity against COVID-19 in a short time and at minimal cost. In this study, virtual screening was performed on the ChEMBL library containing 9923 FDA-approved drugs, using various docking filters with different accuracy. The best drugs with the highest docking scores were further examined for molecular dynamics (MD) studies and MM-GBSA calculations. The results of this study suggest that nadide, cangrelor and denufosol are promising potential candidates against COVID-19. Further in vitro, preclinical and clinical studies of these candidates would help to discover safe and effective anti-COVID-19 drugs.

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Insights into the Inhibition of Mycolic Acid Synthesis by Cytosporone E Derivatives for Tuberculosis Treatment Via an In Silico Multi-target Approach

2023

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Design of novel coumarins as potent Mcl-1 inhibitors for cancer treatment guided by 3D-QSAR, molecular docking and molecular dynamics

Cited by 10 publications

References 38 publications

Cantharidin-Based Verbenone Derivatives as a Novel Insecticide against Plutella xylostella: Design, Synthesis, Insecticidal Activity Evaluation, and 3D QSAR Study

Cantharidin-Based Verbenone Derivatives as a Novel Insecticide against Plutella xylostella: Design, Synthesis, Insecticidal Activity Evaluation, and 3D QSAR Study

Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics

Insights into the Inhibition of Mycolic Acid Synthesis by Cytosporone E Derivatives for Tuberculosis Treatment Via an In Silico Multi-target Approach

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