The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases—Part III: In-Silico Molecular Docking Investigations

Ogungbe, Ifedayo Victor; Setzer, William N.

doi:10.3390/molecules21101389

Cited by 34 publications

(24 citation statements)

References 417 publications

(257 reference statements)

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“…Considering the chemical diversity observed among algal metabolites that were active against the etiological agents of NDs as their model microorganisms and the fewer studies approaching their mechanisms of action, it is not possible to suggest features of structure-bioactivity. Ogungbe and Setzer (2016) reviewed molecular targets for Leishmania, Trypanosoma, and Plasmodium spp. parasites and showed that several classes of phytochemicals, including geranylgeraniol, steroids, and phenols, presented an antioxidant enzyme, trypanothione reductase, as their target.…”

Section: Discussionmentioning

confidence: 99%

Bioactive compounds against neglected diseases isolated from macroalgae: a review

et al. 2018

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To survive in a very competitive environment, marine macroalgae had to evolve defense strategies, resulting in an enormous diversity of compounds from different metabolic pathways. These secondary metabolites have been explored by the pharmaceutical industries in order to generate new drugs to treat several diseases. Recent publications in drug research from natural sources have indicated algae as an interesting choice to provide novel drugs to fulfill this gap. This review highlights algal metabolites that showed bioactivities suggesting their potential against neglected diseases. Drug discovery for neglected diseases has been overlooked by the Big Pharmas, mainly because they affect poor people, most of them living in developing countries. Moreover, this review shows the commercial application of the most explored chemicals from algae such as terpenes, phenols, quinones, macrolides, alkaloids, lipids, chromones, and other related metabolites and an overview regarding the status of green extraction technologies for seaweeds and their concepts.

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Section: Discussionmentioning

confidence: 99%

Bioactive compounds against neglected diseases isolated from macroalgae: a review

et al. 2018

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“…Both components have been the subject of intensive research and development in both academic and commercial settings. [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44] Nonetheless, computational methods for pose prediction and affinity ranking have yet to fulfill their perceived promise, as neither is yet fully reliable. [45][46][47][48][49][50][51] In fact, it is surprisingly difficult even to compare the reliability of various methods in a consistent manner, and this limitation makes it correspondingly difficult to make and verify technical progress.…”

Section: Introductionmentioning

confidence: 99%

Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking

Wagner

Churas

Liu

et al. 2018

Preprint

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SUMMARYDocking calculations can be used to accelerate drug discovery by providing predictions of the poses of candidate ligands bound to a targeted protein. However, studies in the literature use varied docking methods, and it is not clear which work best, either in general or for specific protein targets. In addition, a complete docking calculation requires components beyond the docking algorithm itself, such as preparation of the protein and ligand for calculations, and it is difficult to isolate which aspects of a method are most in need of improvement. To address such issues, we have developed the Continuous Evaluation of Ligand Protein Predictions (CELPP), a weekly blinded challenge for automated docking workflows. Participants in CELPP create a workflow to predict protein-ligand binding poses, which is then tasked with predicting 10-100 new (never before released) protein-ligand crystal structures each week. CELPP evaluates the accuracy of each workflow's predictions and posts the scores online. CELPP is a new cyberinfrastructure resource to identify the strengths and weaknesses of current approaches, help map docking problems to the algorithms most likely to overcome them, and illuminate areas of unmet need in structure-guided drug design.

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“…Despite much research and development, there is no approved vaccine for S. aureus. In view of this situation researchers are searching new antimicrobial substances that are natural plant-based economically feasible which are expected to be good sources of novel phytomedicine and an effective alternative antimicrobial, anticancer, anti-inflammatory, anti-diabetic and other chemotherapeutic agents [27,28].…”

Section: Introductionmentioning

confidence: 99%

In vitro Antimicrobial Efficiency of Crude Extracts of Wild Jatropha glauca Plant Leaves Grown Naturally at Al-Baha Region, KSA

Alam¹,

Zabin²,

Nazreen³

2018

WJOC

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The crude extracts from leaves of Jatropha glauca plant grown naturally at Al-Baha region obtained by extraction with ethanol and fractionated using three solvents: petroleum ether, ethyl acetate and methanol were investigated for their in vitro antimicrobial susceptibility. The antimicrobial activity were evaluated against two bacterial strains S. aureus and E. coli, and two common fungal strains Candida albicans and Candida krusei using disc diffusion assay. The crude ethanolic extract and its fractions methanolic and ethyl acetate showed an inhibitory effect against both bacterial and fungal microorganisms. The petroleum ether fraction had no antimicrobial effect. The ethanolic crude extract and methanolic fraction showed higher zone of inhibition, while the ethyl acetate fraction showed the least activity against both bacterial strains. The methanolic fraction was found to possess lowest MIC ≥250 μgml −1 against both tested bacterial strains. Similarly, the ethanolic crude extract and methanol fraction showed zone of inhibition against tested fungal strains with methanolic fraction showed the highest zone of inhibition. However, these observations indicated that the ethanolic crude extract and its methanolic and ethyl acetate fractions exhibited some antimicrobial potency that proves the leaves contain some gradients that have antibacterial and antifungal potential.

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The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases—Part III: In-Silico Molecular Docking Investigations

Cited by 34 publications

References 417 publications

Bioactive compounds against neglected diseases isolated from macroalgae: a review

Bioactive compounds against neglected diseases isolated from macroalgae: a review

Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking

<i>In</i><i> </i><i>vitro</i> Antimicrobial Efficiency of Crude Extracts of Wild<i> </i><i>Jatropha</i><i> </i><i>glauca</i> Plant Leaves Grown Naturally at Al-Baha Region, KSA

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