Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis

References

• Abdalla, M., Eltayb, W. A., El-Arabey, A. A., Singh, K., & Jiang, X. (2022). Molecular dynamic study of SARS-CoV-2 with various S protein mutations and their effect on thermodynamic properties. Computers in Biology and Medicine, 141, 105025. https://doi.org/10.1016/j.compbiomed.2021.105025
   PubMed Web of Science ®Google Scholar
• Abdalla, M., & Rabie, A. M. (2023). Dual computational and biological assessment of some promising nucleoside analogs against the COVID-19-Omicron variant. Computational Biology and Chemistry, 104, 107768. https://doi.org/10.1016/j.compbiolchem.2022.107768
   PubMed Web of Science ®Google Scholar
• Abdelhameed, A. (2018). The design and synthesis of cyanines and arylimidamide azole hybrids as antilesihmanaial agents. The Ohio State University.
   Google Scholar
• Abdullahi, S. H., Uzairu, A., Shallangwa, G. A., Uba, S., & Umar, A. B. (2022). In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line. Bulletin of the National Research Centre, 46(1), 2. https://doi.org/10.1186/s42269-021-00690-z
   Google Scholar
• Adawara, S. N., Shallangwa, G. A., Mamza, P. A., & Ibrahim, A. (2020). Molecular docking and QSAR theoretical model for prediction of phthalazinone derivatives as new class of potent dengue virus inhibitors. Beni-Suef University Journal of Basic and Applied Sciences, 9(1), 1–17. https://doi.org/10.1186/s43088-020-00073-9
   Google Scholar
• Adeniji, S. E., Arthur, D. E., Abdullahi, M., Abdullahi, A., & Ugbe, F. A. (2022). Computer- aided modeling of triazole analogues, docking studies of the compounds on DNA gyrase enzyme and design of new hypothetical compounds with efficient activities. Journal of Biomolecular Structure and Dynamics, 40(9), 4004–4020. https://doi.org/10.1080/07391102.2020.1852963
   PubMed Web of Science ®Google Scholar
• Adeniji, S. E., Uba, S., & Uzairu, A. (2018). (2018). QSAR modeling and molecular docking analysis of some active compounds against Mycobacterium tuberculosis receptor (Mtb CYP121). Journal of Pathogens, 2018, 1018694. https://doi.org/10.1155/2018/1018694
   PubMed Web of Science ®Google Scholar
• Adeniji, S. E., Uba, S., & Uzairu, A. (2019). Activity modeling of some potent inhibitors against mycobacterium tuberculosis using genetic function approximation approach. Adıyaman Üniversitesi Fen Bilimleri Dergisi, 9(1), 77–98.
   Google Scholar
• Ajala, A., Uzairu, A., Shallangwa, G. A., & Abechi, S. E. (2022). 2D QSAR, design, docking study and ADMET of some N-aryl derivatives concerning inhibitory activity against Alzheimer disease. Future Journal of Pharmaceutical Sciences, 8(1), 1–14. https://doi.org/10.1186/s43094-022-00420-w
   Web of Science ®Google Scholar
• Akhoon, S. A., Naqvi, T., Nisar, S., & Rizvi, M. A. (2015). Synthetic organo-selenium compounds in medicinal domain. Asian Journal of Chemistry, 27(8), 2745–2752. https://doi.org/10.14233/ajchem.2015.18834
   Google Scholar
• Alameen, A. A., Abdalla, M., Alshibl, H. M., AlOthman, M. R., Alkhulaifi, M. M., Mirgany, T. O., & Elsayim, R. (2022). In-silico studies of glutathione peroxidase4 activators as candidate for multiple sclerosis management. Journal of Saudi Chemical Society, 26(6), 101554. 101554. https://doi.org/10.1016/j.jscs.2022.101554
   Web of Science ®Google Scholar
• Al-Tamimi, A. S., Etxebeste-Mitxeltorena, M., Sanmartín, C., Jiménez-Ruiz, A., Syrjänen, L., Parkkila, S., Selleri, S., Carta, F., Angeli, A., & Supuran, C. T. (2019). Discovery of new organoselenium compounds as antileishmanial agents. Bioorganic Chemistry, 86, 339–345. https://doi.org/10.1016/j.bioorg.2019.01.069
   PubMed Web of Science ®Google Scholar
• Alvar, J., Vélez, I. D., Bern, C., Herrero, M., Desjeux, P., Cano, J., Jannin, J., & den Boer, M; WHO Leishmaniasis Control Team. (2012). Leishmaniasis worldwide and global estimates of its incidence. PloS One, 7(5), e35671. https://doi.org/10.1371/journal.pone.0035671
   PubMed Web of Science ®Google Scholar
• Are, S., Gatreddi, S., Jakkula, P., & Qureshi, I. A. (2020). Structural attributes and substrate specificity of pyridoxal kinase from Leishmania donovani. International Journal of Biological Macromolecules, 152, 812–827. https://doi.org/10.1016/j.ijbiomac.2020.02.257
   PubMed Web of Science ®Google Scholar
• Arthur, D. E., Uzairu, A., Mamza, P., Abechi, S. E., & Shallangwa, G. (2020). Activity and toxicity modelling of some NCI selected compounds against leukemia P388ADR cell line using genetic algorithm-multiple linear regressions. Journal of King Saud University - Science, 32(1), 324–331. https://doi.org/10.1016/j.jksus.2018.05.023
   Web of Science ®Google Scholar
• Ashok, P., Chander, S., Smith, T. K., & Sankaranarayanan, M. (2018). Design, synthesis and biological evaluation of piperazinyl-β-carbolinederivatives as anti-leishmanial agents. European Journal of Medicinal Chemistry, 150, 559–566. https://doi.org/10.1016/j.ejmech.2018.03.022
   PubMed Web of Science ®Google Scholar
• Baquedano, Y., Alcolea, V., Toro, M. Á., Gutiérrez, K. J., Nguewa, P., Font, M., Moreno, E., Espuelas, S., Jiménez-Ruiz, A., Palop, J. A., Plano, D., & Sanmartín, C. (2016). Novel heteroaryl selenocyanates and diselenides as potent antileishmanial agents. Antimicrobial Agents and Chemotherapy, 60(6), 3802–3812. https://doi.org/10.1128/AAC.02529-15
   PubMed Web of Science ®Google Scholar
• Becke, A. D. (1993). Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98(7), 5648–5652. https://doi.org/10.1063/1.464913
   Web of Science ®Google Scholar
• Bekhit, A. A., Lodebo, E. T., Hymete, A., Ragab, H. M., Bekhit, S. A., Amagase, K., Batubara, A., Abourehab, M. A. S., Bekhit, A. E. A., & Ibrahim, T. M. (2022). New pyrazolylpyrazoline derivatives as dual acting antimalarial-antileishamanial agents: Synthesis, biological evaluation and molecular modelling simulations. Journal of Enzyme Inhibition and Medicinal Chemistry, 37(1), 2320–2333. https://doi.org/10.1080/14756366.2022.2117316
   PubMed Web of Science ®Google Scholar
• Bhrdwaj, A., Abdalla, M., Pande, A., Madhavi, M., Chopra, I., Soni, L., Vijayakumar, N., Panwar, U., Khan, M. A., Prajapati, L., Gujrati, D., Belapurkar, P., Albogami, S., Hussain, T., Selvaraj, C., Nayarisseri, A., & Singh, S. K. (2023). Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the Clinical Treatment of Glioblastoma. Applied Biochemistry and Biotechnology, 195 (8), 5094–5119. https://doi.org/10.1007/s12010-023-04430-z
   PubMed Web of Science ®Google Scholar
• Bjørklund, G., Shanaida, M., Lysiuk, R., Antonyak, H., Klishch, I., Shanaida, V., & Peana, M. (2022). Selenium: An antioxidant with a critical role in anti-aging. Molecules (Basel, Switzerland), 27(19), 6613. https://doi.org/10.3390/molecules27196613
   PubMed Web of Science ®Google Scholar
• Buchholz, R., Kraetzer, C., & Dittmann, J. (2009). Microphone classification using Fourier coefficients. In International workshop on information hiding (pp. 235–246). Springer. https://doi.org/10.1007/978-3-642-04431-1_17
   Google Scholar
• Cabrera, N., Mora, J. R., Márquez, E., Flores-Morales, V., Calle, L., & Cortés, E. (2021). QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds. SAR and QSAR in Environmental Research, 32(1), 29–50. https://doi.org/10.1080/1062936X.2020.1848914
   PubMed Web of Science ®Google Scholar
• Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7(1), 42717. https://doi.org/10.1038/srep42717
   PubMed Web of Science ®Google Scholar
• Díaz, M., de Lucio, H., Moreno, E., Espuelas, S., Aydillo, C., Jiménez-Ruiz, A., Toro, M. Á., Gutiérrez, K. J., Martínez-Merino, V., Cornejo, A., Palop, J. A., Sanmartín, C., & Plano, D. (2019). Synthesis and leishmanicidal activity of novel Urea, Thiourea, and Selenourea derivatives of diselenides. Antimicrobial Agents and Chemotherapy, 63(5), e02200-18. https://doi.org/10.1128/AAC.02200-18
   PubMed Web of Science ®Google Scholar
• Dominiak, A., Wilkaniec, A., Wroczyński, P., & Adamczyk, A. (2016). Selenium in the therapy of neurological diseases. Where is it going? Current Neuropharmacology, 14(3), 282–299. https://doi.org/10.2174/1570159x14666151223100011
   PubMed Web of Science ®Google Scholar
• Edache, E. I., Uzairu, A., Mamza, P. A., & Shallangwa, G. A. (2022). Theoretical investigation of the cooperation of iminoguanidine with the enzymes-binding domain of Covid-19 and bacterial lysozyme inhibitors and their pharmacokinetic properties. Journal of the Mexican Chemical Society, 66(4), 513–542. https://doi.org/10.29356/jmcs.v66i4.1726
   Web of Science ®Google Scholar
• Edache, E. I., Uzairu, A., Mamza, P. A., Shallangwa, G. A., Azam, M., & Min, K. (2023). Methimazole and propylthiouracil design as a drug for anti-graves’ disease: structural studies, hirshfeld surface analysis, DFT calculations, molecular docking, molecular dynamics simulations, and design as a drug for anti-graves’ disease. Journal of Molecular Structure, 1289, 135913. https://doi.org/10.1016/j.molstruc.2023.135913
   Web of Science ®Google Scholar
• Ejeh, S., Uzairu, A., Shallangwa, G. A., Abechi, S. E., Ibrahim, M. T., & Ramu, R. (2023). Cheminformatics study of some indole compounds through QSAR modeling, ADME prediction, molecular docking, and molecular dynamic simulation to identify novel inhibitors of HCV NS5B protease. Journal of the Indian Chemical Society, 100(3), 100955. https://doi.org/10.1016/j.jics.2023.100955
   Web of Science ®Google Scholar
• Eldehna, W. M., Almahli, H., Ibrahim, T. M., Fares, M., Al-Warhi, T., Boeckler, F. M., Bekhit, A. A., & Abdel-Aziz, H. A. (2019). Synthesis, in vitro biological evaluation and in silico studies of certain arylnicotinic acids conjugated with aryl (thio)semicarbazides as a novel class of anti-leishmanial agents. European Journal of Medicinal Chemistry, 179, 335–346. https://doi.org/10.1016/j.ejmech.2019.06.051
   PubMed Web of Science ®Google Scholar
• Eltayb, W. A., Abdalla, M., & Rabie, A. M. (2023). Novel investigational anti-SARS-CoV-2 agent ensitrelvir "S-217622": A very promising potential universal broad-spectrum antiviral at the therapeutic frontline of coronavirus species. ACS Omega, 8(6), 5234–5246. https://doi.org/10.1021/acsomega.2c03881
   PubMedGoogle Scholar
• Fan, Y., Lu, Y., Chen, X., Tekwani, B., Li, X. C., & Shen, Y. (2018). Anti-leishmanial and cytotoxic activities of a series of maleimides: Synthesis, biological evaluation and structure-activity relationship. Molecules (Basel, Switzerland), 23(11), 2878. https://doi.org/10.3390/molecules23112878
   PubMed Web of Science ®Google Scholar
• French, J. B., Yates, P. A., Soysa, D. R., Boitz, J. M., Carter, N. S., Chang, B., Ullman, B., & Ealick, S. E. (2011). The Leishmania donovani UMP synthase is essential for promastigote viability and has an unusual tetrameric structure that exhibits substrate-controlled oligomerization. The Journal of Biological Chemistry, 286(23), 20930–20941. https://doi.org/10.1074/jbc.M111.228213
   PubMed Web of Science ®Google Scholar
• Fuhrmann, J., Rurainski, A., Lenhof, H. P., & Neumann, D. (2010). A new Lamarckian genetic algorithm for flexible ligand-receptor docking. Journal of Computational Chemistry, 31(9), 1911–1918. https://doi.org/10.1002/jcc.21478
   PubMed Web of Science ®Google Scholar
• Galeano, D., Li, S., Gerstein, M., & Paccanaro, A. (2020). Predicting the frequencies of drug side effects. Nature Communications, 11(1), 4575. https://doi.org/10.1038/s41467-020-18305-y
   PubMed Web of Science ®Google Scholar
• Gandin, V., Khalkar, P., Braude, J., & Fernandes, A. P. (2018). Organic selenium compounds as potential chemotherapeutic agents for improved cancer treatment. Free Radical Biology & Medicine, 127, 80–97. https://doi.org/10.1016/j.freeradbiomed.2018.05.001
   PubMed Web of Science ®Google Scholar
• Garza-Tovar, T. F., Sacriste-Hernández, M. I., Juárez-Durán, E. R., & Arenas, R. (2020). An overview of the treatment of cutaneous leishmaniasis. Faculty Reviews, 9, 28. https://doi.org/10.12703/r/9-28
   PubMedGoogle Scholar
• Gatreddi, S., Pillalamarri, V., Vasudevan, D., Addlagatta, A., & Qureshi, I. A. (2019). Unraveling structural insights of ribokinase from Leishmania donovani. International Journal of Biological Macromolecules, 136, 253–265. https://doi.org/10.1016/j.ijbiomac.2019.06.001
   PubMed Web of Science ®Google Scholar
• Ghorbani, M., & Farhoudi, R. (2017). Leishmaniasis in humans: Drug or vaccine therapy? Drug Design, Development and Therapy, 12, 25–40. https://doi.org/10.2147/DDDT.S146521
   PubMed Web of Science ®Google Scholar
• Hariharan, S., & Dharmaraj, S. (2020). Selenium and selenoproteins: It’s role in regulation of inflammation. Inflammopharmacology, 28(3), 667–695. https://doi.org/10.1007/s10787-020-00690-x
   PubMed Web of Science ®Google Scholar
• Ibrahim, M. T., Uzairu, A., Uba, S., & Shallangwa, G. A. (2021). Design of more potent quinazoline derivatives as EGFR WT inhibitors for the treatment of NSCLC: A computational approach. Future Journal of Pharmaceutical Sciences, 7(1), 1–11. https://doi.org/10.1186/s43094-021-00279-3
   Web of Science ®Google Scholar
• Iman, M., & Davood, A. (2014). QSAR and QSTR study of selenocyanate derivatives to improve their therapeutic index as anti-leishmanial agents. Medicinal Chemistry Research, 23(2), 818–826. https://doi.org/10.1007/s00044-013-0610-8
   Web of Science ®Google Scholar
• Iman, M., Kaboutaraki, H. B., Jafari, R., Hosseini, S. A., Moghimi, A., Khamesipour, A., Harchegani, A. B., & Davood, A. (2016). Molecular dynamics simulation and docking studies of selenocyanate derivatives as anti-leishmanial agents. Combinatorial Chemistry & High Throughput Screening, 19(10), 847–854. https://doi.org/10.2174/1386207319666160907102235
   PubMed Web of Science ®Google Scholar
• Isyaku, Y., Uzairu, A., Uba, S., Ibrahim, M. T., & Umar, A. B. (2020). QSAR, molecular docking, and design of novel 4-(N, N-diarylmethyl amines) Furan-2 (5 H)-one derivatives as insecticides against Aphis craccivora. Bulletin of the National Research Centre, 44(1), 1–11. https://doi.org/10.1186/s42269-020-00297-w
   Google Scholar
• Jorgensen, W. L., & Thomas, L. L. (2008). Perspective on free-energy perturbation calculations for chemical equilibria. Journal of Chemical Theory and Computation, 4(6), 869–876. https://doi.org/10.1021/ct800011m
   PubMed Web of Science ®Google Scholar
• Keurulainen, L., Siiskonen, A., Nasereddin, A., Kopelyanskiy, D., Sacerdoti-Sierra, N., Leino, T. O., Tammela, P., Yli-Kauhaluoma, J., Jaffe, C. L., & Kiuru, P. (2015). Synthesis and biological evaluation of 2-arylbenzimidazoles targeting Leishmania donovani. Bioorganic & Medicinal Chemistry Letters, 25(9), 1933–1937. https://doi.org/10.1016/j.bmcl.2015.03.027
   PubMed Web of Science ®Google Scholar
• Klebe, G. (2013). Drug design: Methodology, concepts, and mode-ofaction. Drug Des Methodol Concepts, Mode-of-Action, 2013, 1–901.
   Google Scholar
• Kumar, V., Sharma, M., Rakesh, B. R., Malik, C. K., Neelagiri, S., Neerupudi, K. B., Garg, P., & Singh, S. (2018). Pyridoxal kinase: A vitamin B6 salvage pathway enzyme from Leishmania donovani. International Journal of Biological Macromolecules, 119, 320–334. https://doi.org/10.1016/j.ijbiomac.2018.07.095
   PubMed Web of Science ®Google Scholar
• Landgraf, A. D., Alsegiani, A. S., Alaqel, S., Thanna, S., Shah, Z. A., & Sucheck, S. J. (2020). Neuroprotective and anti-neuroinflammatory properties of ebselen derivatives and their potential to inhibit neurodegeneration. ACS Chemical Neuroscience, 11(19), 3008–3016. https://doi.org/10.1021/acschemneuro.0c00328
   PubMed Web of Science ®Google Scholar
• Lawal, H. A., Uzairu, A., & Uba, S. (2021). QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds. Bulletin of the National Research Centre, 45(1), 1–20. https://doi.org/10.1186/s42269-021-00541-x
   Google Scholar
• Li, Z., Wan, H., Shi, Y., & Ouyang, P. (2004). Personal experience with four kinds of chemical structure drawing software: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch. Journal of Chemical Information and Computer Sciences, 44(5), 1886–1890. https://doi.org/10.1021/ci049794h
   PubMedGoogle Scholar
• Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 46(1-3), 3–26. https://doi.org/10.1016/s0169-409x(00)00129-0
   PubMed Web of Science ®Google Scholar
• Mal’tseva, V. N., Goltyaev, M. V., Turovsky, E. A., & Varlamova, E. G. (2022). Immunomodulatory and anti-inflammatory properties of selenium-containing agents: Their role in the regulation of defense mechanisms against COVID-19. International Journal of Molecular Sciences, 23(4), 2360. https://doi.org/10.3390/ijms23042360
   PubMed Web of Science ®Google Scholar
• Mamgain, R., Kostic, M., & Singh, F. V. (2023). Synthesis and antioxidant properties of organoselenium compounds. Current Medicinal Chemistry, 30(21), 2421–2448. https://doi.org/10.2174/0929867329666220801165849
   PubMed Web of Science ®Google Scholar
• Martín-Montes, Á., Plano, D., Martín-Escolano, R., Alcolea, V., Díaz, M., Pérez-Silanes, S., Espuelas, S., Moreno, E., Marín, C., Gutiérrez-Sánchez, R., Sanmartín, C., & Sánchez-Moreno, M. (2017). Library of seleno-compounds as novel agents against leishmania species. Antimicrobial Agents and Chemotherapy, 61(6), e02546-16. https://doi.org/10.1128/AAC.02546-16
   PubMed Web of Science ®Google Scholar
• Massova, I., & Kollman, P. A. (2000). Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding. Perspectives in Drug Discovery and Design, 18(1), 113–135. https://doi.org/10.1023/A:1008763014207
   Google Scholar
• Matsumori, N., Tahara, K., Yamamoto, H., Morooka, A., Doi, M., Oishi, T., & Murata, M. (2009). Direct interaction between amphotericin B and ergosterol in lipid bilayers as revealed by 2H NMR spectroscopy. Journal of the American Chemical Society, 131(33), 11855–11860. https://doi.org/10.1021/ja9033473
   PubMed Web of Science ®Google Scholar
• Mitra, D., Afreen, S., Das Mohapatra, P. K., & Abdalla, M. (2023). Threat of respiratory syncytial virus infection knocking the door: A proposed potential drug candidate through molecular dynamics simulations, a future alternative. Journal of Molecular Modeling, 29(4), 91. https://doi.org/10.1007/s00894-023-05489-5
   PubMed Web of Science ®Google Scholar
• Mohapatra, R. K., Dhama, K., El-Arabey, A. A., Sarangi, A. K., Tiwari, R., Emran, T. B., Azam, M., Al-Resayes, S. I., Raval, M. K., Seidel, V., & Abdalla, M. (2021). Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies. Journal of King Saud University. Science, 33(8), 101637. https://doi.org/10.1016/j.jksus.2021.101637
   PubMed Web of Science ®Google Scholar
• Nishiguchi, T., Yoshikawa, Y., & Yasui, H. (2017). Anti-diabetic effect of organo-chalcogen (sulfur and selenium) Zinc complexes with hydroxy-pyrone derivatives on leptin-deficient Type 2 diabetes model ob/ob mice. International Journal of Molecular Sciences, 18(12), 2647. https://doi.org/10.3390/ijms18122647
   PubMed Web of Science ®Google Scholar
• Noureddine, O., Issaoui, N., & Al-Dossary, O. (2021). DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19. Journal of King Saud University. Science, 33(1), 101248. https://doi.org/10.1016/j.jksus.2020.101248
   PubMed Web of Science ®Google Scholar
• Ononamadu, C. J., Abdalla, M., Ihegboro, G. O., Li, J., Owolarafe, T. A., John, T. D., & Tian, Q. (2021). In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus - Vector insecticides. Biochemistry and Biophysics Reports, 28, 101178. https://doi.org/10.1016/j.bbrep.2021.101178
   PubMedGoogle Scholar
• Ou-Yang, S. S., Lu, J. Y., Kong, X. Q., Liang, Z. J., Luo, C., & Jiang, H. (2012). Computational drug discovery. Acta Pharmacologica Sinica, 33(9), 1131–1140. https://doi.org/10.1038/aps.2012.109
   PubMed Web of Science ®Google Scholar
• Panwar, U., & Singh, S. K. (2018). Structure-based virtual screening toward the discovery of novel inhibitors for impeding the protein-protein interaction between HIV-1 integrase and human lens epithelium-derived growth factor (LEDGF/p75). Journal of Biomolecular Structure & Dynamics, 36(12), 3199–3217. https://doi.org/10.1080/07391102.2017.1384400
   PubMed Web of Science ®Google Scholar
• Panwar, U., & Singh, S. K. (2021). In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling, molecular docking, and dynamics simulations. Computational Biology and Chemistry, 93, 107509. https://doi.org/10.1016/j.compbiolchem.2021.107509
   PubMed Web of Science ®Google Scholar
• Pathak, R. K., Singh, D. B., Sagar, M., Baunthiyal, M., & Kumar, A. (2020). Computational approaches in drug discovery and design. Computer-Aided Drug Design, 2020, 1–21.
   Google Scholar
• Pingaew, R., Mandi, P., Prachayasittikul, V., Thongnum, A., Prachayasittikul, S., Ruchirawat, S., & Prachayasittikul, V. (2021). Investigations on anticancer and antimalarial activities of indole-sulfonamide derivatives and In Silico studies. ACS Omega, 6(47), 31854–31868. https://doi.org/10.1021/acsomega.1c04552
   PubMed Web of Science ®Google Scholar
• Pires, D. E., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
   PubMed Web of Science ®Google Scholar
• Pucci, R., & Angilella, G. G. N. (2022). Density functional theory, chemical reactivity, and the Fukui functions. Foundations of Chemistry, 24(1), 59–71. https://doi.org/10.1007/s10698-022-09416-z
   Web of Science ®Google Scholar
• Radomska, D., Czarnomysy, R., Radomski, D., & Bielawski, K. (2021). Selenium compounds as novel potential anticancer agents. International Journal of Molecular Sciences, 22(3), 1009. https://doi.org/10.3390/ijms22031009
   PubMed Web of Science ®Google Scholar
• Roy, K., Chakraborty, P., Mitra, I., Ojha, P. K., Kar, S., & Das, R. N. (2013). Some case studies on application of "r(m)2" metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data. Journal of Computational Chemistry, 34(12), 1071–1082. https://doi.org/10.1002/jcc.23231
   PubMed Web of Science ®Google Scholar
• Sahakyan, H. (2021). Improving virtual screening results with MM/GBSA and MM/PBSA rescoring. Journal of Computer-Aided Molecular Design, 35(6), 731–736. https://doi.org/10.1007/s10822-021-00389-3
   PubMed Web of Science ®Google Scholar
• Sarma, M., Abdalla, M., Zothantluanga, J. H., Abdullah Thagfan, F., Umar, A. K., Chetia, D., Almanaa, T. N., & Al-Shouli, S. T. (2023). Multi-target molecular dynamic simulations reveal glutathione-S-transferase as the most favorable drug target of knipholone in Plasmodium falciparum. Journal of Biomolecular Structure & Dynamics. https://doi.org/10.1080/07391102.2023.2175378
   Web of Science ®Google Scholar
• Soufari, H., Waltz, F., Parrot, C., Durrieu-Gaillard, S., Bochler, A., Kuhn, L., Sissler, M., & Hashem, Y. (2020). Structure of the mature kinetoplastids mitoribosome and insights into its large subunit biogenesis. Proceedings of the National Academy of Sciences of the United States of America, 117(47), 29851–29861. https://doi.org/10.1073/pnas.2011301117
   PubMed Web of Science ®Google Scholar
• Stevanovic, S., Sencanski, M., Danel, M., Menendez, C., Belguedj, R., Bouraiou, A., Nikolic, K., Cojean, S., Loiseau, P. M., Glisic, S., Baltas, M., & García-Sosa, A. T. (2019). Synthesis, in silico, and in vitro evaluation of anti-leishmanial activity of oxadiazoles and indolizine containing compounds flagged against anti-targets. Molecules (Basel, Switzerland), 24(7), 1282. https://doi.org/10.3390/molecules24071282
   PubMed Web of Science ®Google Scholar
• Straatsma, T. P., & Berendsen, H. J. C. (1988). Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations. The Journal of Chemical Physics, 89(9), 5876–5886. https://doi.org/10.1063/1.455539
   Web of Science ®Google Scholar
• Talevi, A., & Bellera, C. L. (2021). Total clearance and organ clearance. In The ADME encyclopedia. Springer. https://doi.org/10.1007/978-3-030-51519-5_74-1
   Google Scholar
• Thai, N. Q., Theodorakis, P. E., & Li, M. S. (2020). Fast estimation of the blood-brain barrier permeability by pulling a ligand through a lipid membrane. Journal of Chemical Information and Modeling, 60(6), 3057–3067. https://doi.org/10.1021/acs.jcim.9b00834
   PubMed Web of Science ®Google Scholar
• Tropsha, A., Gramatica, P., & Gombar, V. K. (2003). The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR & Combinatorial Science, 22(1), 69–77. https://doi.org/10.1002/qsar.200390007
   Google Scholar
• Trott, O., & Olson, A. J. (2010). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31(2), 455–461. https://doi.org/10.1002/jcc.21334
   PubMed Web of Science ®Google Scholar
• Tschirhart, J. N., Li, W., Guo, J., & Zhang, S. (2019). Blockade of the human ether A-Go-Go-related gene (hERG) potassium channel by fentanyl. Molecular Pharmacology, 95(4), 386–397. https://doi.org/10.1124/mol.118.114751
   PubMed Web of Science ®Google Scholar
• Ugbe, F. A., Shallangwa, G. A., & Adamu Uzairu, I. A. (2023a). Combined QSAR modeling, molecular docking screening, and pharmacokinetics analyses for the design of novel 2, 6-diarylidene cyclohexanone analogs as potent anti-leishmanial agents. Progress in Chemical and Biochemical Research, 6(1), 11–30. https://doi.org/10.22034/pcbr.2022.366493.1234
   Google Scholar
• Ugbe, F. A., Shallangwa, G. A., Uzairu, A., & Abdulkadir, I. (2023b). Molecular docking investigation, pharmacokinetic analysis, and molecular dynamic simulation of some benzoxaborole-benzimidazole hybrids: An approach to identifying superior onchocerca inhibitors. Borneo Journal of Pharmacy, 6(1), 58–78. https://doi.org/10.33084/bjop.v6i1.3876
   Google Scholar
• Ugbe, F. A., Shallangwa, G. A., Uzairu, A., & Abdulkadir, I. (2022a). Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis. Bulletin of the National Research Centre, 46(1), 92. https://doi.org/10.1186/s42269-022-00779-z
   Google Scholar
• Ugbe, F. A., Shallangwa, G. A., Uzairu, A., & Abdulkadir, I. (2022b). A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors. Bulletin of the National Research Centre, 46(1), 1–24. https://doi.org/10.1186/s42269-022-00874-1
   Google Scholar
• Ugbe, F. A., Shallangwa, G. A., Uzairu, A., & Abdulkadir, I. (2023c). A 2-D QSAR modeling, molecular docking study and design of 2-Arylbenzimidazole derivatives as novel leishmanial inhibitors: A molecular dynamics study. Advance Journal of Chemistry Section A, 6(1), 50–64. https://doi.org/10.22034/AJCA.2023.365873.1337
   Google Scholar
• Ugbe, F. A., Shallangwa, G. A., Uzairu, A., & Abdulkadir, I. (2021). Activity modeling, molecular docking and pharmacokinetic studies of some boron-pleuromutilins as anti-wolbachia agents with potential for treatment of filarial diseases. Chemical Data Collections, 36, 100783. https://doi.org/10.1016/j.cdc.2021.100783
   Google Scholar
• Veerasamy, R., Rajak, H., Jain, A., Sivadasan, S., Varghese, C. P., & Agrawal, R. K. (2011). Validation of QSAR models-strategies and importance. International Journal of Drug Design and Discovery, 3, 511–519.
   Google Scholar
• Wang, X., Dong, H., & Qin, Q. (2020). QSAR models on aminopyrazole-substituted resorcylate compounds as Hsp90 inhibitors. Journal of Computational Science and Engineering, 48, 1146–1156.
   Google Scholar
• Yang, H., Lou, C., Sun, L., Li, J., Cai, Y., Wang, Z., Li, W., Liu, G., & Tang, Y. (2019). admetSAR 2.0: Web-service for prediction and optimization of chemical ADMET properties. Bioinformatics (Oxford, England), 35(6), 1067–1069. https://doi.org/10.1093/bioinformatics/bty707
   PubMed Web of Science ®Google Scholar
• Zhou, Y., & Lauschke, V. M. (2022). The genetic landscape of major drug metabolizing cytochrome P450 genes-an updated analysis of population-scale sequencing data. The Pharmacogenomics Journal, 22(5–6), 284–293. https://doi.org/10.1038/s41397-022-00288-2
   PubMed Web of Science ®Google Scholar