Prediction of novel natural inhibitors of avian coccidia (Eimeria tenella) through molecular docking

Aljedaie, Manei M.; Husain, Pravej Alam Sabdur; Al-Malki, Esam S.

doi:10.4314/tjpr.v20i7.17

Cited by 2 publications

(2 citation statements)

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“…These interactions further underpin the binding potential of CPD3 and, as a whole, the importance of natural compounds as potential TcGK inhibitors as an alternative option for the treatment of Chagas disease. In previous works, the therapeutic potential of natural compounds has been studied using in silico approach (13). The current work revealed that CPD 3 is a promising inhibitor of T.cruzi glucokinase based on the several interactions it elicited with the key site residues.…”

Section: Exploring the Interaction Dynamics Of Hk With Cpd3mentioning

confidence: 90%

Will Natural Compounds Fill the Chemotherapeutic Gap in the Mitigation of Chagas Disease? A Mechanistic Perspective at Atomisitc Level

Okunlola,

Asuquo,

Paul-Odeniran

et al. 2023

Preprint

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Background Trypanosoma cruzi, the parasite that causes Chagas disease, spreads to humans and animals through insect vectors that are only found in the Americas, primarily in the impoverished rural areas of Latin America. Up to 8 million individuals in Mexico, Central America, and South America are estimated to be infected with Chagas disease, the majority of whom are unaware of their condition. Infection is a chronic and potentially fatal condition if left untreated. Drugs that are currently on the market were empirically developed more than three decades ago. Purpose As a result, they frequently have severe side effects and low efficacy, especially in the common chronic form of the condition. Hence, this has resulted in searching for alternative therapeutic options to control this disease, and natural products could be explored to this effect. Method We employed molecular dynamics simulation and binding energy analyses to decipher and unravel the mechanistic inhibitory potential of five selected natural compounds as potential inhibitors of T. cruzi glucokinase for treating Chagas disease as an alternative therapy. Results The results revealed that CPD3 (ZINC 000002345225) displayed the highest binding activity, with a total binding energy of -35.16 kcal/mol, compared to other compounds. The PRED approach identified crucial moieties of CPD3 and several molecular interactions prominent in its binding activity, such as Hydrogen Bond, Alkyl, and Pi-Alkyl. ASN 308, GLY 306, LEU 187, THR 185, GLY 184, and ALA 182 played significant roles in the effective binding activity of CPD3, as evidenced in their steady complementary multiple interactions exhibited throughout the simulation period. In this study, we recommend CPD3 as a promising lead compound that can further promote more experimental investigations for the design of drugs for Chagas disease, thereby addressing the limitations of current therapy options. Conclusion These results showed that natural compounds could be potential candidates against the inhibition of T. cruzi glucokinase for treating Chagas disease as an alternative therapy.

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Section: Exploring the Interaction Dynamics Of Hk With Cpd3mentioning

confidence: 90%

Will Natural Compounds Fill the Chemotherapeutic Gap in the Mitigation of Chagas Disease? A Mechanistic Perspective at Atomisitc Level

Okunlola,

Asuquo,

Paul-Odeniran

et al. 2023

Preprint

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“…Calcium-dependent protein kinases (CDPKs) are major effector molecules involved in calcium signaling pathways [ 140 ], thereby affecting above-mentioned physiological processes. Recently, molecular docking was used to screen several plant-based natural compounds for their potential inhibitory effects on Eimeria CDPK [ 141 ]. Que had the best interaction with Eimeria CDPK among the tested compounds (i.e., 6′-de-O-acetylcupacinoside, apigenin, artemisinin, cupacinoside, and rutin), with a binding energy of −7.04 kcal/mol.…”

Section: Eimeria Sppmentioning

confidence: 99%

Quercetin as a Promising Antiprotozoan Phytochemical: Current Knowledge and Future Research Avenues

Memariani,

Ghasemian

2024

BioMed Research International

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Despite tremendous advances in the prevention and treatment of infectious diseases, only few antiparasitic drugs have been developed to date. Protozoan infections such as malaria, leishmaniasis, and trypanosomiasis continue to exact an enormous toll on public health worldwide, underscoring the need to discover novel antiprotozoan drugs. Recently, there has been an explosion of research into the antiprotozoan properties of quercetin, one of the most abundant flavonoids in the human diet. In this review, we tried to consolidate the current knowledge on the antiprotozoal effects of quercetin and to provide the most fruitful avenues for future research. Quercetin exerts potent antiprotozoan activity against a broad spectrum of pathogens such as Leishmania spp., Trypanosoma spp., Plasmodium spp., Cryptosporidium spp., Trichomonas spp., and Toxoplasma gondii. In addition to its immunomodulatory roles, quercetin disrupts mitochondrial function, induces apoptotic/necrotic cell death, impairs iron uptake, inhibits multiple enzymes involved in fatty acid synthesis and the glycolytic pathways, suppresses the activity of DNA topoisomerases, and downregulates the expression of various heat shock proteins in these pathogens. In vivo studies also show that quercetin is effective in reducing parasitic loads, histopathological damage, and mortality in animals. Future research should focus on designing effective drug delivery systems to increase the oral bioavailability of quercetin. Incorporating quercetin into various nanocarrier systems would be a promising approach to manage localized cutaneous infections. Nevertheless, clinical trials are needed to validate the efficacy of quercetin in treating various protozoan infections.

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Prediction of novel natural inhibitors of avian coccidia (Eimeria tenella) through molecular docking

Cited by 2 publications

References 0 publications

Will Natural Compounds Fill the Chemotherapeutic Gap in the Mitigation of Chagas Disease? A Mechanistic Perspective at Atomisitc Level

Will Natural Compounds Fill the Chemotherapeutic Gap in the Mitigation of Chagas Disease? A Mechanistic Perspective at Atomisitc Level

Quercetin as a Promising Antiprotozoan Phytochemical: Current Knowledge and Future Research Avenues

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