- Channar P, Afzal S, Ejaz S, Saeed A, Larik F, Mahesar P, et al. Exploration of carboxy pyrazole derivatives: Synthesis, alkaline phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile. Eur J Med Chem. 2018;156:461-478 pubmed publisher..Moreover the binding mode of interactions were explained on the basis of molecular docking and in-silico studies. ..
- Ahmad S, Zaib S, Jalil S, Shafiq M, Ahmad M, Sultan S, et al. Synthesis, characterization, monoamine oxidase inhibition, molecular docking and dynamic simulations of novel 2,1-benzothiazine-2,2-dioxide derivatives. Bioorg Chem. 2018;80:498-510 pubmed publisher..Moreover, drug likeness profile of the derivatives was evaluated to have an additional insight into the physicochemical properties. The molecular dynamic simulations predicted the behaviour of amino acids with the active site residues. ..
- Larik F, Shah M, Saeed A, Shah H, Channar P, Bolte M, et al. New cholinesterase inhibitors for Alzheimer's disease: Structure activity relationship, kinetics and molecular docking studies of 1-butanoyl-3-arylthiourea derivatives. Int J Biol Macromol. 2018;116:144-150 pubmed publisher..The obtained results indicated that these thiourea derivatives could be considered as potential candidates to treat AD. ..
- Qazi S, Rahman S, Awan A, Al Rashida M, Alharthy R, Asari A, et al. Semicarbazone derivatives as urease inhibitors: Synthesis, biological evaluation, molecular docking studies and in-silico ADME evaluation. Bioorg Chem. 2018;79:19-26 pubmed publisher..In order to estimate drug likeness of compounds, in silico ADME evaluation was carried out. All compounds exhibited favorable ADME profiles with good predicted oral bioavailability. ..
- Mumtaz A, Shoaib M, Zaib S, Shah M, Bhatti H, Saeed A, et al. Synthesis, molecular modelling and biological evaluation of tetrasubstituted thiazoles towards cholinesterase enzymes and cytotoxicity studies. Bioorg Chem. 2018;78:141-148 pubmed publisher..Furthermore, the derivatives (3a-h) were evaluated for their anticancer potential against HeLa cancer cell lines. Most potent inhibition was observed by compound 3b. ..
- Saeed A, Khan M, Rafique H, Shahid M, Iqbal J. Design, synthesis, molecular docking studies and in vitro screening of ethyl 4-(3-benzoylthioureido) benzoates as urease inhibitors. Bioorg Chem. 2014;52:1-7 pubmed publisher..13 ?M, respectively), and was 100-fold more potent than the standard inhibitors. Further molecular docking studies were carried out using the crystal structure of urease to find out the binding mode of the inhibitors with the enzyme. ..
- Hameed A, Khan K, Zehra S, Ahmed R, Shafiq Z, Bakht S, et al. Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors. Bioorg Chem. 2015;61:51-7 pubmed publisher..11 Î¼M). The activities of these compounds may be due to their close resemblance of thiourea. A docking study with Jack bean urease (PDB ID: 4H9M) revealed possible binding modes of N-phenyl thiosemicarbazones. ..
- Iqbal J, Saeed A, Shah S, Al Rashida M, Shams ul Mahmood -. Biological Evaluation of Azomethine-dihydroquinazolinone Conjugates as Cancer and Cholinesterase Inhibitors. Med Chem. 2016;12:74-82 pubmed..The compounds can be further optimized to treat cancer and Alzheimer's disease. These derivatives may open new pathways for introducing new therapies for curing cancer and senile dementia. ..
- Saeed A, Zaib S, Ashraf S, Iftikhar J, Muddassar M, Zhang K, et al. Synthesis, cholinesterase inhibition and molecular modelling studies of coumarin linked thiourea derivatives. Bioorg Chem. 2015;63:58-63 pubmed publisher..Results showed that the novel synthesized coumarin linked thiourea derivatives are potential candidates to develop for potent and efficacious acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors. ..
- Iqbal J, Shah S. Molecular dynamic simulations reveal structural insights into substrate and inhibitor binding modes and functionality of Ecto-Nucleoside Triphosphate Diphosphohydrolases. Sci Rep. 2018;8:2581 pubmed publisher..Binding mode analysis of standard substrates and of competitive inhibitor was conducted to highlight important regions of the active site involved in hydrolysis of the substrates and possible mechanism of inhibition. ..
- Saeed A, Khan S, Mahesar P, Channar P, Shabir G, Iqbal J. Substituted (E)-2-(2-benzylidenehydrazinyl)-4-methylthiazole-5-carboxylates as dual inhibitors of 15-lipoxygenase & carbonic anhydrase II: synthesis, biochemical evaluation and docking studies. Biochem Biophys Res Commun. 2017;482:176-181 pubmed publisher..12 ± 0.002 and 2.93 ± 0.22 ?M, respectively. Molecular docking studies of potent as well as dual inhibitors were also carried out to provide an insight into the binding site interactions. ..
- Al Rashida M, Batool G, Sattar A, Ejaz S, Khan S, Lecka J, et al. 2-Alkoxy-3-(sulfonylarylaminomethylene)-chroman-4-ones as potent and selective inhibitors of ectonucleotidases. Eur J Med Chem. 2016;115:484-94 pubmed publisher..24 ± 0.01 ?M), and was 300 times more selective towards IAP than TNAP (Ki = 72.9 ± 1.68 ?M). Compound 40 was most active human ecto-5'-nucleotidase inhibitor exhibiting inhibition in low nanomolar range (Ki = 14 nM). ..
- Shah M, Khan S, Ejaz S, Afridi S, Rizvi S, Najam ul Haq M, et al. Cholinesterases inhibition and molecular modeling studies of piperidyl-thienyl and 2-pyrazoline derivatives of chalcones. Biochem Biophys Res Commun. 2017;482:615-624 pubmed publisher..Most of these compounds are selective inhibitors of AChE with a potential use against progressive neurodegenerative disorder and age related problems. ..
- Kazmi M, Zaib S, Amjad S, Khan I, Ibrar A, Saeed A, et al. Exploration of aroyl/heteroaroyl iminothiazolines featuring 2,4,5-trichlorophenyl moiety as a new class of potent, selective, and in vitro efficacious glucosidase inhibitors. Bioorg Chem. 2017;74:134-144 pubmed publisher..These results clearly identified a new class of structural leads which can be further investigated for the development of promising ?-glucosidase inhibitors for the prevention of diabetes mellitus. ..
- Bhatti H, Tehseen Y, Maryam K, Uroos M, Siddiqui B, Hameed A, et al. Identification of new potent inhibitor of aldose reductase from Ocimum basilicum. Bioorg Chem. 2017;75:62-70 pubmed publisher..324±1.25µM). Moreover, the molecular docking studies of the potent inhibitors were also performed to identify the putative binding modes within the active site of aldose/aldehyde reductases. ..
- Saddique F, Zaib S, Jalil S, Aslam S, Ahmad M, Sultan S, et al. Synthesis, monoamine oxidase inhibition activity and molecular docking studies of novel 4-hydroxy-N'-[benzylidene or 1-phenylethylidene]-2-H/methyl/benzyl-1,2-benzothiazine-3-carbohydrazide 1,1-dioxides. Eur J Med Chem. 2018;143:1373-1386 pubmed publisher..The high potency of these compounds is optimally combined with highly favorable ADME profile with predicted good oral bioavailability. ..
- Abbas N, Zaib S, Bakht S, Ibrar A, Khan I, Batool S, et al. Symmetrical aryl linked bis-iminothiazolidinones as new chemical entities for the inhibition of monoamine oxidases: Synthesis, in vitro biological evaluation and molecular modelling analysis. Bioorg Chem. 2017;70:17-26 pubmed publisher..0045?M). Molecular docking studies provided insights into enzyme-inhibitor interactions and a rationale for the observed inhibition towards monoamine oxidases. ..
- Pervez H, Khan N, Zaib S, Yaqub M, Naseer M, Tahir M, et al. Synthesis, X-ray molecular structure, biological evaluation and molecular docking studies of some N4-benzyl substituted 5-nitroisatin-3-thiosemicarbazones. Bioorg Med Chem. 2017;25:1022-1029 pubmed publisher..55×10-5M. Molecular docking studies of compounds 5a-o were also performed to identify their probable binding modes in the active site of the enzyme. ..
- Rauf M, Zaib S, Talib A, Ebihara M, Badshah A, Bolte M, et al. Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of N,N'-disubstituted thioureas derived from 3-chlorobenzoic acid. Bioorg Med Chem. 2016;24:4452-4463 pubmed publisher..These compounds have a great potential and significance for further investigations. ..
- Ibrar A, Tehseen Y, Khan I, Hameed A, Saeed A, Furtmann N, et al. Coumarin-thiazole and -oxadiazole derivatives: Synthesis, bioactivity and docking studies for aldose/aldehyde reductase inhibitors. Bioorg Chem. 2016;68:177-86 pubmed publisher..Hence, the results of this study revealed that coumarinyl thiazole and oxadiazole derivatives could act as potential ALR1/ALR2 inhibitors. ..
- Ejaz S, Saeed A, Siddique M, Nisa Z, Khan S, Lecka J, et al. Synthesis, characterization and biological evaluation of novel chalcone sulfonamide hybrids as potent intestinal alkaline phosphatase inhibitors. Bioorg Chem. 2017;70:229-236 pubmed publisher..12±0.02?M. In conclusion, these chalcone-sulfonamide hybrids exhibited dual inhibition of both family of isozymes but was more selective towards c-IAP enzyme. ..
- Hassan S, Ejaz S, Saeed A, Shehzad M, Ullah Khan S, Lecka J, et al. 4-Aminopyridine based amide derivatives as dual inhibitors of tissue non-specific alkaline phosphatase and ecto-5'-nucleotidase with potential anticancer activity. Bioorg Chem. 2018;76:237-248 pubmed publisher..Molecular docking studies were also carried out to gain insight into the binding interaction of potent compounds within the respective enzyme pockets and herring-sperm DNA. ..
- Parveen S, Shah M, Zaib S, Gul T, Khan K, Iqbal J, et al. Modification of Bischler-Möhlau indole derivatives through palladium catalyzed Suzuki reaction as effective cholinesterase inhibitors, their kinetic and molecular docking studies. Bioorg Chem. 2018;76:166-176 pubmed publisher..The biological potential of the resulted compounds was explained on the basis of molecular docking studies, performed against AChE and BChE, exploring the probable binding modes of most potent inhibitors. ..
- Abid S, Younus H, Al Rashida M, Arshad Z, Maryum T, Gilani M, et al. Sulfonyl hydrazones derived from 3-formylchromone as non-selective inhibitors of MAO-A and MAO-B: Synthesis, molecular modelling and in-silico ADME evaluation. Bioorg Chem. 2017;75:291-302 pubmed publisher..Molecular docking studies indicated a new binding pocket for non-competitive MAO-A inhibitors. The activity of these compounds is optimally combined with highly favorable ADME profile with predicted good oral bioavailability...
- Bhatti H, Khatoon M, Al Rashida M, Bano H, Iqbal N, Zaib Un Nisa -, et al. Facile dimethyl amino group triggered cyclic sulfonamides synthesis and evaluation as alkaline phosphatase inhibitors. Bioorg Chem. 2017;71:10-18 pubmed publisher..38-3.48?M). Molecular docking studies were carried out to identify and rationalize the structural elements necessary for efficient AP inhibition. ..
- Islam N, Amin R, Shahid M, Amin M, Zaib S, Iqbal J. A multi-target therapeutic potential of Prunus domestica gum stabilized nanoparticles exhibited prospective anticancer, antibacterial, urease-inhibition, anti-inflammatory and analgesic properties. BMC Complement Altern Med. 2017;17:276 pubmed publisher..001). At similar doses, Au-NPs also significantly abolished (P < 0.01) the tonic visceral, chemically-induced nociception, which was comparable to that of P. domestica gum (200 mg/kg; P < 0.05, 400 mg/kg; P < 0.01). ..