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Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists. / Sasmal, Pradip K; Krishna, C Vamsee; Sudheerkumar Adabala, S; Rawoof, khaji Abdul; Thadi, Amima; Sukumar, K Pawan; Cheera, Srisailam; Abbineni, Chandrasekhar; Rao, K V L Narasimha; Prasanthi, A; Nijhawan, Kamal; Jaleel, Mahaboobi; Ramachandran Iyer, Lakshmi; Chaitanya, T Krishna; Tiwari, Nirbhay Kumar; Krishna, N Lavanya; Potluri, Vijay; Khanna, Ish; Frimurer, Thomas M; Lückmann, Michael; Rist, Øystein; Elster, Lisbeth; Högberg, Thomas.
In:
Bioorganic & Medicinal Chemistry Letters, Vol. 25, No. 4, 15.02.2015, p. 887-92.
Research output: Contribution to journal › Journal article › Research › peer-review
Harvard
Sasmal, PK, Krishna, CV, Sudheerkumar Adabala, S, Rawoof, KA, Thadi, A, Sukumar, KP, Cheera, S, Abbineni, C, Rao, KVLN, Prasanthi, A, Nijhawan, K, Jaleel, M, Ramachandran Iyer, L, Chaitanya, TK, Tiwari, NK, Krishna, NL, Potluri, V, Khanna, I
, Frimurer, TM, Lückmann, M, Rist, Ø, Elster, L & Högberg, T 2015, '
Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists',
Bioorganic & Medicinal Chemistry Letters, vol. 25, no. 4, pp. 887-92.
https://doi.org/10.1016/j.bmcl.2014.12.064APA
Sasmal, P. K., Krishna, C. V., Sudheerkumar Adabala, S., Rawoof, K. A., Thadi, A., Sukumar, K. P., Cheera, S., Abbineni, C., Rao, K. V. L. N., Prasanthi, A., Nijhawan, K., Jaleel, M., Ramachandran Iyer, L., Chaitanya, T. K., Tiwari, N. K., Krishna, N. L., Potluri, V., Khanna, I.
, Frimurer, T. M., ... Högberg, T. (2015).
Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists.
Bioorganic & Medicinal Chemistry Letters,
25(4), 887-92.
https://doi.org/10.1016/j.bmcl.2014.12.064Vancouver
Sasmal PK, Krishna CV, Sudheerkumar Adabala S, Rawoof KA, Thadi A, Sukumar KP et al.
Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists.
Bioorganic & Medicinal Chemistry Letters. 2015 Feb 15;25(4):887-92.
https://doi.org/10.1016/j.bmcl.2014.12.064Author
Sasmal, Pradip K ; Krishna, C Vamsee ; Sudheerkumar Adabala, S ; Rawoof, khaji Abdul ; Thadi, Amima ; Sukumar, K Pawan ; Cheera, Srisailam ; Abbineni, Chandrasekhar ; Rao, K V L Narasimha ; Prasanthi, A ; Nijhawan, Kamal ; Jaleel, Mahaboobi ; Ramachandran Iyer, Lakshmi ; Chaitanya, T Krishna ; Tiwari, Nirbhay Kumar ; Krishna, N Lavanya ; Potluri, Vijay ; Khanna, Ish ; Frimurer, Thomas M ; Lückmann, Michael ; Rist, Øystein ; Elster, Lisbeth ; Högberg, Thomas. / Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists. In: Bioorganic & Medicinal Chemistry Letters. 2015 ; Vol. 25, No. 4. pp. 887-92.
Bibtex
@article{ff69586083c041ecbc1a1134261631a9,
title = "Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists",
abstract = "Kappa opioid receptor (KOR) is an important mediator of pain signaling and it is targeted for the treatment of various pains. Pharmacophore based mining of databases led to the identification of 2-aminobenzimidazole derivative as KOR agonists with selectivity over the other opioid receptors DOR and MOR. A short SAR exploration with the objective of identifying more polar and hence less brain penetrant agonists is described herewith. Modeling studies of the recently published structures of KOR, DOR and MOR are used to explain the receptor selectivity. The synthesis, biological evaluation and SAR of novel benzimidazole derivatives as KOR agonists are described. The in vivo proof of principle for anti-nociceptive effect with a lead compound from this series is exemplified.",
author = "Sasmal, {Pradip K} and Krishna, {C Vamsee} and {Sudheerkumar Adabala}, S and Rawoof, {khaji Abdul} and Amima Thadi and Sukumar, {K Pawan} and Srisailam Cheera and Chandrasekhar Abbineni and Rao, {K V L Narasimha} and A Prasanthi and Kamal Nijhawan and Mahaboobi Jaleel and {Ramachandran Iyer}, Lakshmi and Chaitanya, {T Krishna} and Tiwari, {Nirbhay Kumar} and Krishna, {N Lavanya} and Vijay Potluri and Ish Khanna and Frimurer, {Thomas M} and Michael L{\"u}ckmann and {\O}ystein Rist and Lisbeth Elster and Thomas H{\"o}gberg",
note = "Copyright {\textcopyright} 2014 Elsevier Ltd. All rights reserved.",
year = "2015",
month = feb,
day = "15",
doi = "10.1016/j.bmcl.2014.12.064",
language = "English",
volume = "25",
pages = "887--92",
journal = "Bioorganic & Medicinal Chemistry Letters",
issn = "0960-894X",
publisher = "Pergamon Press",
number = "4",
}
RIS
TY - JOUR
T1 - Optimisation of in silico derived 2-aminobenzimidazole hits as unprecedented selective kappa opioid receptor agonists
AU - Sasmal, Pradip K
AU - Krishna, C Vamsee
AU - Sudheerkumar Adabala, S
AU - Rawoof, khaji Abdul
AU - Thadi, Amima
AU - Sukumar, K Pawan
AU - Cheera, Srisailam
AU - Abbineni, Chandrasekhar
AU - Rao, K V L Narasimha
AU - Prasanthi, A
AU - Nijhawan, Kamal
AU - Jaleel, Mahaboobi
AU - Ramachandran Iyer, Lakshmi
AU - Chaitanya, T Krishna
AU - Tiwari, Nirbhay Kumar
AU - Krishna, N Lavanya
AU - Potluri, Vijay
AU - Khanna, Ish
AU - Frimurer, Thomas M
AU - Lückmann, Michael
AU - Rist, Øystein
AU - Elster, Lisbeth
AU - Högberg, Thomas
N1 - Copyright © 2014 Elsevier Ltd. All rights reserved.
PY - 2015/2/15
Y1 - 2015/2/15
N2 - Kappa opioid receptor (KOR) is an important mediator of pain signaling and it is targeted for the treatment of various pains. Pharmacophore based mining of databases led to the identification of 2-aminobenzimidazole derivative as KOR agonists with selectivity over the other opioid receptors DOR and MOR. A short SAR exploration with the objective of identifying more polar and hence less brain penetrant agonists is described herewith. Modeling studies of the recently published structures of KOR, DOR and MOR are used to explain the receptor selectivity. The synthesis, biological evaluation and SAR of novel benzimidazole derivatives as KOR agonists are described. The in vivo proof of principle for anti-nociceptive effect with a lead compound from this series is exemplified.
AB - Kappa opioid receptor (KOR) is an important mediator of pain signaling and it is targeted for the treatment of various pains. Pharmacophore based mining of databases led to the identification of 2-aminobenzimidazole derivative as KOR agonists with selectivity over the other opioid receptors DOR and MOR. A short SAR exploration with the objective of identifying more polar and hence less brain penetrant agonists is described herewith. Modeling studies of the recently published structures of KOR, DOR and MOR are used to explain the receptor selectivity. The synthesis, biological evaluation and SAR of novel benzimidazole derivatives as KOR agonists are described. The in vivo proof of principle for anti-nociceptive effect with a lead compound from this series is exemplified.
U2 - 10.1016/j.bmcl.2014.12.064
DO - 10.1016/j.bmcl.2014.12.064
M3 - Journal article
C2 - 25599839
VL - 25
SP - 887
EP - 892
JO - Bioorganic & Medicinal Chemistry Letters
JF - Bioorganic & Medicinal Chemistry Letters
SN - 0960-894X
IS - 4
ER -
