ACADEMIC QUALIFICATIONS
Ph.D. 25/09/2018; Chemistry, Department of Chemistry; The University of Auckland
M. Phil./MSc 31/07/2011; Chemistry, Department of Chemistry; University of Ghana
B.Sc. 14/06/2008; Chemistry, Department of Chemistry; University of Ghana
RESEARCH INTEREST
Daniel uses skills in Computer-aided Drug Design (CADD) to help accelerate drug discovery project using molecular modelling, virtual high throughput screening and density functional theory (DFT). His research involves
Hit identification
Hit to lead identification
Prediction of ADMET properties of molecules
Development of pharmacokinetic models
DFT calculations of electronic structure of molecules with promising material properties
Exploring the reactivity and synthetic routes of reactions using DFT
AREA OF SPECIALIZATION
Computational Chemistry
RECENT PUBLICATIONS
1. Leung E; Ayine-Tora D.M; Santos-Ledo Adrian; Korolchuk V.I; Reynisson J.
Identification of novel Atg3-Atg8 inhibitors using virtual screening for autophagy
Modulation. Bioorg. Chem. 2021,114, doi.org/10.1016/j.bioorg.2021.105092
2. Chama M.A; Modos D; Mervin L.H; Owusu K. B-A; Ayine-Tora D.M; Egyir B;
Paemka L; Yankson G; Ohashi M; Afzal A.M; Bender A. Towards understanding
antimicrobial activity, cytotoxicity and the mode of action of dichapetalins A and M
using in silico and in vitro studies. Toxicon. 2021,193,28-37.
doi.org/10.1016/j.toxicon.2021.01.002
3. Khomenko T.M; Zakharenko A.L; Chepanova A.A; Ilina E.S; Zakharova O.D; Kaledin
V.I; Nikolin V.P; Popova N.A; Korchagina D.V; Reynisson J; Chand R; Ayine-Tora
D.M; Patel J; Leung I.K.H; Volcho K.P; Salakhutdinov N.F; Lavrik O.I. Promising
New Inhibitors of Tyrosyl-DNA Phosphodiesterase I (Tdp 1) Combining 4-
Arylcoumarin and Monoterpenoid Moieties as Components of Complex Antitumor
Therapy. Int. J. Mol. Sci. 2020, 21(1)126-47. doi:10.3390/ijms21010126
4. Filimonov A.S.; Chepanova A.A; Luzina O.A.; Zakharenko A.L.; Zakharova O.D.;
Ilina E.S.; Dyrkheeva N.S.; Kuprushkin M.S.; Kolotaev A.V.; Khachatryan D.S.;
Patel J.; Leung I.K.H.; Chand R.; Ayine-Tora D.M.; Reynisson J.; Volcho K.P.;
Salakhutdinov N.F.; Lavrik O.I. New Hydrazinothiazole Derivatives of Usnic Acid as
Potent Tdp1 Inhibitors. Molecules 2019, 24(20), 3711-44.
doi: :10.3390/molecules24203711
5. Chepanova A.A.; Mozhaitsev E.S.; Munkuev A.A.; Suslov E.V.; Korchagina D.V.;
Zakharova O.D.; Zakharenko A.L.; Patel J.; Ayine-Tora D.M.; Reynisson J.; Leung
I.K.H.; Volcho K.P.; Salakhutdinov N.F.; Lavrik O.I. The Development of Tyrosyl-
DNA Phosphodiesterase 1 Inhibitors. Combination of Monoterpene and Adamantine
Moieties via Amide or Thioamide Bridges. Applied Sci. 2019, 9(13) 2767-85.
doi:10.3390/app9132767
6. Harrison J.J.E.K; Ayine-Tora D.M.; Appiagyei B.; Mills-Robertson F.C.;
Asomaning W.A.; Achel D.G.; Ishida H.; Kingsford-Adaboh R.
Crystal structure and in vitro antimicrobial activity studies of Robustic acid and
Other Alpinumisoflavones isolated from Millettia thonningii.
Z. Kristallogr. 2019, 16(5), 597-605. doi: org/10.1515/zkri-2018-2052
7. Mozhaitsev E.S.; Suslov E.V.; Demidova Y.; Korchagina D.V.; Volcho K.P.;
Zakharenko A.L.; Vasil’eva I.; Kupryushkin M.; Chepanova A.A.;
Ayine-Tora D.M. Reynisson J.; Salakhutdinov N.F.; Lavrik O.I.;
The Development of Tyrosyl-DNA Phosphodyesterase 1(TDP1)
Inhibitors Based on the Amines Combining Aromatic/Heteroaromatic
And Monoterpenoid Moieties. Lett. Drug Design & Discov. 2019,16,1-9.
doi: 10.2174/1570180816666181220121042
8. Lam N.Y.S.; Truong D.; Burmeister H.; Babak M.V.; Holtkamp H.U.;
Movassaghi S.; Ayine-Tora D.M.; Zafar A.; Kubanik M.; Oehninger L.;
Söhnel T.; Reynisson J.; Jamieson S.M.F.; Gaiddon C.; Ott I. and Hartinger C.G.
From catalysis to cancer: Toward structure-activity relationships for
benzimidazol-2-ylidene-derived N-heterocyclic-carbene complexes as anticancer
agents. Inorganic chem. 2018,57,14427-14434. doi: 10.1021/acs.inorgchem.8b02634
9. Ayine-Tora D. M and Reynisson J. The utility of calculated proton affinities in
drug design. A DFT study. Aust. J. Chem. 2018,71, 580-586.
doi:org/10.1071/CH18225
10. Suslov E.; Slita A.; Ponomarev K.; Korchagina D.; Ayine-Tora D. M.; Reynisson J.;
Volcho K.; Salakhutdinov N. F.; Zarubaev V. Anti-Influenza Activity of
Diazaadamantanes Combined with Monoterpene Moieties. Bioorg. Med. Chem. Lett.
2017, 27, (19), 4531-4535. doi:10.1016/j.bmcl.2017.08.062
11. Huang, R.; Ayine-Tora, D. M.; Rosdi, M. N. M.; Li, Y.; Reynisson, J.; Leung, I. K.
Virtual Screening and Biophysical Studies Lead to HSP90 Inhibitors. Bioorg. Med.
Chem. Lett. 2017, 27, (2), 277-281. doi : 10.1016/j.bmcl.2016.11.059
12. Ayine-Tora, D. M.; Kingsford-Adaboh, R.; Asomaning, W. A.; Harrison, J. J.;
Mills-Robertson, F. C.; Bukari, Y.; Sakyi, P. O.; Kaminta, S.; Reynisson J. Coumarin
Antifungal Lead Compounds from Millettia thonningii and Their Predicted Mechanism
of Action. Molecules 2016,21,(10),1369.doi:10.3390/molecules21101369