In silicoevaluation of binding of phytochemicals from bayati (Anamirta cocculusLinn) to the glutathione-s-transferase of Asian Corn Borer (Ostrinia furnacalisGuenée)
“…8 A). Stable RMSD plots during simulation signify good convergence and stable conformations [ 38 ]. Therefore, it can be suggested that 46916588 or 67133456 molecules bound to CDK1 are quite stable in complex due to the higher affinity of the ligand.…”
Section: Resultsmentioning
confidence: 99%
“…All these RMSF values were found to fall in the acceptable region. From the RMSF plots, it can be suggested that CDK1 has significant flexibility to accommodate the ligand at the biding pocket [ 38 ]. Fig.…”
Cell cycle dysregulation is a characteristic hallmark of malignancies, which results in uncontrolled cell proliferation and eventual tumor formation. Cyclin-dependent kinase 1 (CDK1) is a member of the family of cell cycle regulatory proteins involved in cell cycle maintenance. Given that overexpression of CDK1 has been associated with cancer, CDK1 inhibitors may restore equilibrium to the skewed cell cycle system and operate as an effective therapeutic drug. This study aimed to identify and classify inhibitors having a higher affinity for CDK1 and also evaluate the expression pattern and prognostic relevance of CDK1 in a wide range of cancers. We investigated therapeutic molecules structurally similar to dinaciclib for their ability to inhibit CDK1 selectively. To assess the therapeutic potential of screened Dinaciclib analogs, we used drug likeliness analysis, molecular docking, and simulation analysis. CDK1 was found to be highly upregulated across several malignancies and is associated with poor overall and relapse-free survival. Molecular docking and dynamics evaluation identified two novel dinaciclib analogs as potent CDK1 inhibitors with high binding affinity and stability compared to dinaciclib. The results indicate that increased CDK1 expression is associated with decreased OS and RFS. Additionally, dinaciclib analogs are prospective replacements for dinaciclib since they exhibit increased binding affinity, consistent with MDS findings, and have acceptable ADMET qualities. The discovery of new compounds may pave the road for their future application in cancer prevention through basic, preclinical, and clinical research.
Supplementary Information
The online version contains supplementary material available at 10.1007/s12032-022-01748-2.
“…8 A). Stable RMSD plots during simulation signify good convergence and stable conformations [ 38 ]. Therefore, it can be suggested that 46916588 or 67133456 molecules bound to CDK1 are quite stable in complex due to the higher affinity of the ligand.…”
Section: Resultsmentioning
confidence: 99%
“…All these RMSF values were found to fall in the acceptable region. From the RMSF plots, it can be suggested that CDK1 has significant flexibility to accommodate the ligand at the biding pocket [ 38 ]. Fig.…”
Cell cycle dysregulation is a characteristic hallmark of malignancies, which results in uncontrolled cell proliferation and eventual tumor formation. Cyclin-dependent kinase 1 (CDK1) is a member of the family of cell cycle regulatory proteins involved in cell cycle maintenance. Given that overexpression of CDK1 has been associated with cancer, CDK1 inhibitors may restore equilibrium to the skewed cell cycle system and operate as an effective therapeutic drug. This study aimed to identify and classify inhibitors having a higher affinity for CDK1 and also evaluate the expression pattern and prognostic relevance of CDK1 in a wide range of cancers. We investigated therapeutic molecules structurally similar to dinaciclib for their ability to inhibit CDK1 selectively. To assess the therapeutic potential of screened Dinaciclib analogs, we used drug likeliness analysis, molecular docking, and simulation analysis. CDK1 was found to be highly upregulated across several malignancies and is associated with poor overall and relapse-free survival. Molecular docking and dynamics evaluation identified two novel dinaciclib analogs as potent CDK1 inhibitors with high binding affinity and stability compared to dinaciclib. The results indicate that increased CDK1 expression is associated with decreased OS and RFS. Additionally, dinaciclib analogs are prospective replacements for dinaciclib since they exhibit increased binding affinity, consistent with MDS findings, and have acceptable ADMET qualities. The discovery of new compounds may pave the road for their future application in cancer prevention through basic, preclinical, and clinical research.
Supplementary Information
The online version contains supplementary material available at 10.1007/s12032-022-01748-2.
“…Due to the favorable climate conditions of southeast Asia and islands of the western Pacific, these areas have suffered invasion by ACB, which can produce up to 11 generations per year 24,25 . In the Philippines and Myanmar, for example, ACB has become the most damaging maize pest, with a 27% maize yield reduction resulting from 40% to 60% infestation of plants, and in some years the damage has reached 80% 20,26,27 . ACB can also feed on millet, sorghum and cotton in southeast Asia 24,26 .…”
Section: Introductionmentioning
confidence: 99%
“…24,25 In the Philippines and Myanmar, for example, ACB has become the most damaging maize pest, with a 27% maize yield reduction resulting from 40% to 60% infestation of plants, and in some years the damage has reached 80%. 20,26,27 ACB can also feed on millet, sorghum and cotton in southeast Asia. 24,26 Because southwestern Yunnan borders the southeast Asian countries of Myanmar, Laos and Vietnam, the populations of ACB in these areas are closely related.…”
Section: Introductionmentioning
confidence: 99%
“…20,26,27 ACB can also feed on millet, sorghum and cotton in southeast Asia. 24,26 Because southwestern Yunnan borders the southeast Asian countries of Myanmar, Laos and Vietnam, the populations of ACB in these areas are closely related. 28 An agroecosystem is composed of numerous native species that may be negatively impacted by invasive species, resulting in destabilization of the original ecology.…”
Background: The invasive fall armyworm (FAW) Spodoptera frugiperda (Lepidoptera: Noctuidae) has widely colonized the tropics and subtropics of Asia. However, the impact on the succession of the Asiatic corn borer (ACB) Ostrinia furnacalis (Lepidoptera: Pyralidae), a perennial dominant stemborer of maize in these areas, remains elusive. Here we analyzed the predation relationship, mimicked population competition, and surveyed the pest populations in the border area of Yunnan (southwestern China).Results: Laboratory assays revealed that the 2nd to 6th instar larvae of FAW preyed on ACB, and only the 4th and 5th instar larvae of ACB preyed on FAW (1st instar larvae only, 50% predation rate). The 6th instar FAW preyed on the 1st to 5th instar ACB with a theoretical maximum of 14.5-58.8 ACB individuals (per maize leaf) and 4.8-25.6 individuals (per tassel). When maize plants were infested with eggs of either FAW or ACB in field cage trials, maize damage was 77.6% and 50.6%, respectively, compared with 77.9% and 2.8% upon co-infestation. In field surveys conducted in 2019-2021, FAW density was significantly greater than that of ACB, which took a great impact on maize growth.
Conclusion:Our findings indicate that FAW can outcompete ACB at both the individual and population levels, which may result in FAW becoming the dominant pest. These results provide a scientific basis for further analysis of the mechanism by which FAW invades new agricultural areas and offers early-warning strategies for pest management.
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