Search for Pharmacophore

Structure Based Virtual Screening and Molecular Docking Studies for Identification of Allosteric Inhibitors against Zika Virus Protease NS2B-NS3

Musrrat Fatima, Muhammad Saad Khan, Hamid Rashid, Asim Mehmood, Sumaira Kanwal, Muhammad Asif Rasheed and Farrukh Jamil*

...4 compounds are used for pharmacophore modeling, and Zinc natural compounds database (ZND) is screened against the developed pharmacophore. The compounds with the highest pharmacophore fit scores are screened and docked on the identified allosteric site of NS2B-NS3. Analysis of the data showed two compounds (ZINC00845171, ZINC08782519)as potential inhibitors for NS2B-NS3 of ZIKV.

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Computational Pharmacophore Modelling of 5-HT2a and D2 Receptor Inhibitors of Schizophrenia

Rida Zainab¹, Sana Elahi¹, Afshan Kaleem^2,*, Daniel C. Hoessli³, Mehwish Iqtedar², Roheena Abdullah², Faiza Saleem², Shanza Khan¹, Anusha Ijaz¹, Shagufta Naz²and Abdul R. Shakoori^4,5,*

... was utilized to develop pharmacophore models of Akt2 inhibitors and β2-Adrenoceptor agonists. A pharmacophore model is proposed, using fourteen second generation and one first generation antipsychotic drugs for Schizophrenia that are effective against both 5-HT2a and D2 receptors. Hydrogen bond acceptors (HBA), aromatic rings (AR ring) and positive ionizable (PI) groups were identified computationally as

In vivo Anti-Diabetic Studies of Sulfonylurea-Sulfonamide Hybrids

Tanveer Ahmad¹, Tariq Mehmood¹, Muhammad Shahid¹, Adnan Ahmad^1,2, Muhammad Asim Raza Basra¹, Muhammad Zia-ur-Rehman³* and Munawar Ali Munawar¹

...etic activities of these pharmacophores were studied by oral glucose tolerance test (OGTT) percentage analysis on Sprague Dawley (SD) rats at the dose of 20mg/kg using glibenclamide (GC). Among these synthesized pharmacophores, six compounds exhibited percentage reduction (20.47±2.54 to 44.97±2.16 %) and (20.79±1.55 to 37±2.94 %) in blood glucose level at 20mg/kg dose compared to glibenclamide (74...

Designing Novel and Potent Inhibitors for Multi Drug-Resistant Tuberculosis: A Computational Approach

Muhammad Idrees¹, Bashir Ahmad², Muhammad Waqas¹, Syed Muhammad Mukarram Shah³ and Saad Ahmad Khan⁴

...hods. In the ligand base pharmacophore, an already reported four ligands for the four proteins encoded by the resistant genes of M. tuberculosis were selected for the generation of pharmacophores. The validated pharmacophores model of all the four proteins, generated on the basis of ligand base, were selected for further screening of ZINC drug like database. As a screening results 486 stru...