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Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach

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Computational Molecular Bioscience 2024年第2期14卷 35-58页

作者： Laurent Gael Eyia Andiga Boris Davy Bekono Désiré Mama Bikele Pie Pascal Onguéné Amoa luc calvin owono owono luc Léonard Mbaze Meva’a Department of Chemistry Faculty of Science University of Douala Douala Cameroon Department of Physics Ecole Normale Suprieure University of Yaound 1 Yaound Cameroon Center for Drug Discovery Faculty of Science University of Buea Buea Cameroon Department of Chemistry University of Yaound I Institute of Wood Technology Mbalmayo Cameroon CEPAMOQ Faculty of Science University of Douala Douala Cameroon

In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier.

关键词： Antituberculosis Druglikeness Density Functional Theory Halimane Diterpenoids Molecular Docking Molecular Dynamics Simulation

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Contribution to the Control and Command of a Quadrirotor with Six Degrees of Freedom in an Urban Environment

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World Journal of Engineering and Technology 2020年第4期8卷 800-813页

作者： Ndzana Jean calvin Yeremou Aurelien Mane Mane Jeannot Assiene Mouodo luc Vivien Nkotto Akono Cyrille Higher Normal School of Technical Education University of Douala Douala Cameroon Doctoral Training Unit in Engineering Sciences Computer and Automation Engineering Laboratory Doctoral School of and Applied Sciences University of Douala Douala Cameroon Materials and Methods Modeling Laboratory of the National Higher Polytechnic School University of Douala Douala Cameroon

The objective of this article is to make a contribution relating to the modeling, control, simulation and stabilization of a complex system, with six degrees of freedom of a particular drone which presents many advantages and challenges. On the technological, military, political and other levels with an enormous and beneficial social contribution, it is a quadrotor which is a nonlinear, strongly coupled and unstable system. Such a structure is difficult to master, because the control is multivariable in the sense that six degrees of freedom are to be controlled simultaneously and operating in an environment subject to disturbances. Two commands, in particular Backstepping and PID, will be applied to obtain the stabilization of the quadcopter at the desired values, in attitude and in altitude. This article presents the comparative results of the performance of the quadcopter under the two controls. The effect of the parameters of each command on the response time of the system is elucidated under the Matlab/Simulink environment. For a simulation time of up to 10 seconds minimum with a less good response time of almost 2 seconds for the PID control, these results prove the robustness of the Backstepping command.

关键词： Six-Degree Quadrirotor Control Backstepping and PID

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