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Article

In Vitro and In Silico Approaches for the Antileishmanial Activity Evaluations of Actinomycins Isolated from Novel Streptomyces smyrnaeus Strain UKAQ_23

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Faculty of Biosciences and Biotechnology, Invertis University, Bareilly 243123, UP, India
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Department of Pharmaceutics, Unaizah College of Pharmacy, Qassim University, Unaizah 51911, Qassim, Saudi Arabia
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Department of Biology, College of Science and Arts, Qassim University, Unaizah 51911, Qassim, Saudi Arabia
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Department of Science Laboratories, College of Science and Arts, Qassim University, Ar Rass 51921, Qassim, Saudi Arabia
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Department of Clinical Nutrition, College of Applied Health Sciences, Qassim University, Ar Rass 51921, Qassim, Saudi Arabia
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Department of Biosciences, COMSATS University Islamabad, Islamabad 45600, Pakistan
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Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, Qassim University, Buraydah 51452, Qassim, Saudi Arabia
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Biological and Environmental Sciences and Engineering Division (BESE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955, Makkah, Saudi Arabia
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Core Labs, King Abdullah University of Science and Technology (KAUST), Thuwal 23955, Makkah, Saudi Arabia
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Department of Pharmaceutical Chemistry and Pharmacognosy, Unaizah College of Pharmacy, Qassim University, Unaizah 51911, Qassim, Saudi Arabia
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Department of Microbiology, KTHM College, Savitribai Phule Pune University, Nashik 422002, MS, India
*
Authors to whom correspondence should be addressed.
Academic Editors: Rungroch Sungthong and Rosa Alduina
Antibiotics 2021, 10(8), 887; https://doi.org/10.3390/antibiotics10080887
Received: 18 June 2021 / Revised: 17 July 2021 / Accepted: 19 July 2021 / Published: 21 July 2021
Leishmaniasis, a Neglected Tropical Parasitic Disease (NTPD), is induced by several Leishmania species and is disseminated through sandfly (Lutzomyia longipalpis) bites. The parasite has developed resistance to currently prescribed antileishmanial drugs, and it has become pertinent to the search for new antileishmanial agents. The current study aimed to investigate the in vitro and in silico antileishmanial activity of two newly sourced actinomycins, X2 and D, produced by the novel Streptomyces smyrnaeus strain UKAQ_23. The antileishmanial activity conducted on promastigotes and amastigotes of Leishmania major showed actinomycin X2 having half-maximal effective concentrations (EC50), at 2.10 ± 0.10 μg/mL and 0.10 ± 0.0 μg/mL, and selectivity index (SI) values of 0.048 and 1, respectively, while the actinomycin D exhibited EC50 at 1.90 ± 0.10 μg/mL and 0.10 ± 0.0 μg/mL, and SI values of 0.052 and 1. The molecular docking studies demonstrated squalene synthase as the most favorable antileishmanial target protein for both the actinomycins X2 and D, while the xanthine phosphoribosyltransferase was the least favorable target protein. The molecular dynamics simulations confirmed that both the actinomycins remained stable in the binding pocket during the simulations. Furthermore, the MMPBSA (Molecular Mechanics Poisson-Boltzmann Surface Area) binding energy calculations established that the actinomycin X2 is a better binder than the actinomycin D. In conclusion, both actinomycins X2 and D from Streptomyces smyrnaeus strain UKAQ_23 are promising antileishmanial drug candidates and have strong potential to be used for treating the currently drug-resistant leishmaniasis. View Full-Text
Keywords: actinomycin X2; actinomycin D; in silico molecular modeling; Kala-azar; leishmaniasis; molecular dynamics simulation; Streptomyces smyrnaeus; strain UKAQ_23 actinomycin X2; actinomycin D; in silico molecular modeling; Kala-azar; leishmaniasis; molecular dynamics simulation; Streptomyces smyrnaeus; strain UKAQ_23
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MDPI and ACS Style

Qureshi, K.A.; Al Nasr, I.; Koko, W.S.; Khan, T.A.; Fatmi, M.Q.; Imtiaz, M.; Khan, R.A.; Mohammed, H.A.; Jaremko, M.; Emwas, A.-H.; Azam, F.; Bholay, A.D.; Elhassan, G.O.; Prajapati, D.K. In Vitro and In Silico Approaches for the Antileishmanial Activity Evaluations of Actinomycins Isolated from Novel Streptomyces smyrnaeus Strain UKAQ_23. Antibiotics 2021, 10, 887. https://doi.org/10.3390/antibiotics10080887

AMA Style

Qureshi KA, Al Nasr I, Koko WS, Khan TA, Fatmi MQ, Imtiaz M, Khan RA, Mohammed HA, Jaremko M, Emwas A-H, Azam F, Bholay AD, Elhassan GO, Prajapati DK. In Vitro and In Silico Approaches for the Antileishmanial Activity Evaluations of Actinomycins Isolated from Novel Streptomyces smyrnaeus Strain UKAQ_23. Antibiotics. 2021; 10(8):887. https://doi.org/10.3390/antibiotics10080887

Chicago/Turabian Style

Qureshi, Kamal A., Ibrahim Al Nasr, Waleed S. Koko, Tariq A. Khan, M. Q. Fatmi, Mahrukh Imtiaz, Riaz A. Khan, Hamdoon A. Mohammed, Mariusz Jaremko, Abdul-Hamid Emwas, Faizul Azam, Avinash D. Bholay, Gamal O. Elhassan, and Dinesh K. Prajapati 2021. "In Vitro and In Silico Approaches for the Antileishmanial Activity Evaluations of Actinomycins Isolated from Novel Streptomyces smyrnaeus Strain UKAQ_23" Antibiotics 10, no. 8: 887. https://doi.org/10.3390/antibiotics10080887

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