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Larvicidal Activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against Malaria Vector Anopheles arabiensis, In Silico ADMET Prediction and Molecular Target Investigation

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Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa 31982, Saudi Arabia
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Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South Africa
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Department of Chemistry, School of Applied Sciences, REVA University, Bangalore 560 064, India
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CREAN-IMBIV (UNC-CONICET), Av. Valparaíso s.n., Córdoba, Argentina and FCEFyN, AV. Sarsfield 299, Universidad Nacional de Cordoba, Cordoba 5000, Argentina
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Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal By-pass Road, Bhauri, Bhopal 462 066, Madhya Pradesh, India
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Department of Pharmacology, Faculty of Medicine, Minia University, El-Minia 61511, Egypt
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Department of Public Health Medicine, University of KwaZulu-Natal, Howard College Campus, Durban 4001, South Africa
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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Philadelphia University, P.O. Box 1, Amman 19392, Jordan
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Institute for Stem Cell Biology and Regenerative Medicine, NCBS, TIFR, GKVK, Bellary Road, Bangalore 560 065, India
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Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia 61519, Egypt
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Department of Pharmaceutical Sciences, College of Pharmacy, King Saud bin Abdulaziz University for Health Sciences, Riyadh 11481, Saudi Arabia
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Department of Biomedical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa 31982, Saudi Arabia
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Department of Biomedical Sciences, College of Medicine, King Faisal University, Al-Ahsa 31982, Saudi Arabia
*
Author to whom correspondence should be addressed.
Academic Editor: Nuno Vale
Molecules 2020, 25(6), 1316; https://doi.org/10.3390/molecules25061316
Received: 22 February 2020 / Revised: 9 March 2020 / Accepted: 11 March 2020 / Published: 13 March 2020
(This article belongs to the Special Issue Emerging Drug Discovery Approaches against Neglected Diseases)
Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes. Although insecticides are currently used to reduce malaria transmission, their safety concern for living systems, as well as the environment, is a growing problem. Therefore, the discovery of novel, less toxic, and environmentally safe molecules to effectively combat the control of these vectors is in high demand. In order to identify new potential larvicidal agents, a series of 2-aryl-1,2-dihydroquinazolin-4-one derivatives were synthesized and evaluated for their larvicidal activity against Anopheles arabiensis. The in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the compounds were also investigated and most of the derivatives possessed a favorable ADMET profile. Computational modeling studies of the title compounds demonstrated a favorable binding interaction against the acetylcholinesterase enzyme molecular target. Thus, 2-aryl-1,2-dihydroquinazolin-4-ones were identified as a novel class of Anopheles arabiensis insecticides which can be used as lead molecules for the further development of more potent and safer larvicidal agents for treating malaria. View Full-Text
Keywords: Anopheles arabiensis; larvicidal activity; 2,3-dihydroquinazolin-4-one; docking; ADMET; crystallography; graphene oxide Anopheles arabiensis; larvicidal activity; 2,3-dihydroquinazolin-4-one; docking; ADMET; crystallography; graphene oxide
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Venugopala, K.N.; Ramachandra, P.; Tratrat, C.; Gleiser, R.M.; Bhandary, S.; Chopra, D.; Morsy, M.A.; Aldhubiab, B.E.; Attimarad, M.; Nair, A.B.; Sreeharsha, N.; Venugopala, R.; Deb, P.K.; Chandrashekharappa, S.; Khalil, H.E.; Alwassil, O.I.; Abed, S.N.; Bataineh, Y.A.; Palenge, R.; Haroun, M.; Pottathil, S.; Girish, M.B.; Akrawi, S.H.; Mohanlall, V. Larvicidal Activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against Malaria Vector Anopheles arabiensis, In Silico ADMET Prediction and Molecular Target Investigation. Molecules 2020, 25, 1316.

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