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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*

Targeted Based Drug Designing of Pimarane Diterpenes as Potential Inhibitors of New Delhi-Beta-Lactamase

Syed Aun Muhammad¹, Muhammad Soaib Said², Shams Ur Rehman², Muhammad Dawood², Muneer Ahmed Qazi³ and Nighat Fatima^2,*

...thein B) to the NMD-1 by molecular docking. A computational ligand-target docking approach was used to analyze structural complexes of enzyme target with diaportheins. Auto Grid model showed the most energetically favorable binding mode of natural compounds to beta-lactamase. Docked energies for diaporthein A and B were -8.02 and -8.41 kcal/mol, respectively. These outcomes revealed that these ligands could be potential drugs to treat infectious diseases.

Cytotoxicity and Molecular Docking Studies of a Novel Enaminone and its Cadmium (II) Complex

Rahila Huma^1,2, Tariq Mahmud^1,*, Rubina Munir², Sana Javaid Awan³,Kiran Iftikhar⁴ and Mufakkira-Tul-Islam⁵

Conformational Changes in Wild Type KRAS Induced by Two Novel Variants p.E31K and p.G138V

Bibi Nazia Murtaza^1,2, Azhar Qayum³, Shamaila Inayat Nadeem¹, Naif Awdh Al-Maliki⁴, Abdulaziz Alamri⁴ and Abdul Rauf Shakoori^2,5,*

...y in silico analysis and molecular docking of variants with GTP. MutationTaster was used for functional analysis of genetic variants and three-dimensional structure of mutant proteins were built by Swiss-Model and were further subjected to structural alignment and stability studies by I-Mutant Suite and DUET server. Both variants were predicted as ‘disease causing’ and protein stability analysis revealed p.G138V to be more destabilizing variant tha...

Studies on the Recombinant Production in E. coli and Characterization of Pharmaceutically Important Thermostable L-Asparaginase from Geobacillus thermodenitrificans

Muhammad Shahid Nadeem*, Maryam A. Al-Ghamdi and Jalaluddin Azam Khan