Modelling the Anticancer Activity of 4-Alkoxy Cinnamic Analogues using 3D-Descriptors and Genetic Algorithm-Multiple Linear Regression (GA-MLR) Method

Rasyid, Herlina; Soekamto, Nunuk Hariani; Seniwati,; Firdausiah, Syadza; Firdaus, Firdaus

doi:10.1016/j.jksus.2022.102514

Cited by 3 publications

(1 citation statement)

References 30 publications

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“…In the Material Studio software interface, multi-variant equations (models) have been generated by blending both the genetic function algorithm technique (GFA) and the multi-linear regression technique (MLR) [ [32] , [33] , [34] ]. The built models using the training set were further tested by the confirmation sets to determine their predictive strength [ 35 ].…”

Section: Methodsmentioning

confidence: 99%

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Anyubaga,

Shallangwa,

Uzairu

et al. 2024

Heliyon

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Section: Methodsmentioning

confidence: 99%

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Anyubaga,

Shallangwa,

Uzairu

et al. 2024

Heliyon

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Enhanced broadband sound absorption of multi-layer composite material based on three-dimensional warp-knitted spacer fabric

Liu,

Sheng,

et al. 2024

Textile Research Journal

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Compared with other sound-absorbing materials, spacer fabric with a “sandwich” structure has many advantages, such as light weight, an environmentally friendly production process, recyclability, versatility, low production cost and high efficiency, and strong designability of the organizational structure. However, as a porous sound-absorbing material, the effective sound-absorbing frequency band of the spacer fabric is concentrated at high frequencies, so the sound-absorbing performance needs to be improved. This paper establishes a Johnson–Champoux–Allard theoretical model by using a genetic algorithm to characterize the sound absorption performance of the three-dimensional (3D) warp-knitted spacer fabric. The theoretical model is validated through finite element analysis and experimental methods. Based on this model, two composite materials are designed to improve the sound absorption performance: (1) multi-layer spacer fabric composite material and (2) multi-layer spacer fabric-aluminum foil composite material. Numerical simulation and experimental results show that the sound absorption performance is significantly improved by widening the effective frequency band and increasing the sound absorption coefficient. The contribution of this paper is twofold. Firstly, the theoretical acoustic model of 3D warp-knitted spacer fabric is established. Secondly, the superior sound absorption performance is achieved by proposing multi-layer and multi-material composite material. The spacer fabric-based composite material has broad application prospects in the field of noise reduction and sound insulation. The paper provides a theoretical basis and more strategies for the acoustic and multifunctional design of spacer fabric in the future.

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Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations, drug-likeness, and ADMET studies

Ja’afaru,

Uzairu,

Hossain

et al. 2024

PLoS Negl Trop Dis

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Schistosomiasis, also known as bilharzia or snail fever, is a tropical parasitic disease resulting from flatworms of the Schistosoma genus. This often overlooked disease has significant impacts in affected regions, causing enduring morbidity, hindering child development, reducing productivity, and creating economic burdens. Praziquantel (PZQ) is currently the only treatment option for schistosomiasis. Given the potential rise of drug resistance and the limited treatment choices available, there is a need to develop more effective inhibitors for this neglected tropical disease (NTD). In view of this, quantitative structure-activity relationship studies (QSAR), molecular docking, molecular dynamics simulations, drug-likeness, and ADMET predictions were applied to 31 inhibitors of Schistosoma mansoni Dihydroorotate dehydrogenase (SmDHODH). The designed QSAR model demonstrated robust statistical parameters including an R2 of 0.911, R2adj of 0.890, Q2cv of 0.686, R2pred of 0.807, and cR2p of 0.825, confirming its robustness. Compound 26, identified as the most active derivative, emerged as a lead candidate for new potential inhibitors through ligand-based drug design. Subsequently, 12 novel compounds (26A-26L) were designed with enhanced inhibition activity and binding affinity. Molecular docking studies revealed strong and stable interactions, including hydrogen bonding and hydrophobic interactions, between the designed compounds and the target receptor. Molecular dynamics simulations over 100 nanoseconds and MM-PBSA free binding energy (ΔGbind) calculations validated the stability of the two best-designed molecules (26A and 26L). Furthermore, drug-likeness and ADMET prediction analyses affirmed the potential of these designed compounds, suggesting their promise as innovative agents for treating schistosomiasis.

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Modelling the Anticancer Activity of 4-Alkoxy Cinnamic Analogues using 3D-Descriptors and Genetic Algorithm-Multiple Linear Regression (GA-MLR) Method

Cited by 3 publications

References 30 publications

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Enhanced broadband sound absorption of multi-layer composite material based on three-dimensional warp-knitted spacer fabric

Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations, drug-likeness, and ADMET studies

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