Integrated computational approaches and tools for allosteric drug discovery
O Sheik Amamuddy, W Veldman, C Manyumwa… - International journal of …, 2020 - mdpi.com
Understanding molecular mechanisms underlying the complexity of allosteric regulation in
proteins has attracted considerable attention in drug discovery due to the benefits and …
proteins has attracted considerable attention in drug discovery due to the benefits and …
[HTML][HTML] Allostery and missense mutations as intermittently linked promising aspects of modern computational drug discovery
Drug research and development is a multidisciplinary field with its own successes. Yet,
given the complexity of the process, it also faces challenges over the long development …
given the complexity of the process, it also faces challenges over the long development …
Computational SNP analysis and molecular simulation revealed the most deleterious missense variants in the NBD1 domain of human ABCA1 transporter
The ATP-binding cassette transporter A1 (ABCA1) is a membrane-bound exporter protein
involved in regulating serum HDL level by exporting cholesterol and phospholipids to load …
involved in regulating serum HDL level by exporting cholesterol and phospholipids to load …
Deciphering Isoniazid Drug Resistance Mechanisms on Dimeric Mycobacterium tuberculosis KatG via Post-molecular Dynamics Analyses Including Combined …
Resistance mutations in Mycobacterium tuberculosis (Mtb) catalase peroxidase protein
(KatG), an essential enzyme in isoniazid (INH) activation, reduce the sensitivity of Mtb to first …
(KatG), an essential enzyme in isoniazid (INH) activation, reduce the sensitivity of Mtb to first …
[HTML][HTML] MDM-TASK-web: MD-TASK and MODE-TASK web server for analyzing protein dynamics
OS Amamuddy, M Glenister, T Tshabalala… - Computational and …, 2021 - Elsevier
The web server, MDM-TASK-web, combines the MD-TASK and MODE-TASK software
suites, which are aimed at the coarse-grained analysis of static and all-atom MD-simulated …
suites, which are aimed at the coarse-grained analysis of static and all-atom MD-simulated …
Rational engineering of a highly active and resilient α‐carbonic anhydrase from the hydrothermal vent species Persephonella hydrogeniphila
CV Manyumwa, C Zhang, C Jers… - The FEBS Journal, 2024 - Wiley Online Library
Carbonic anhydrases (CAs) are ideal catalysts for carbon dioxide sequestration in efforts to
alleviate climate change. Here, we report the characterisation of three α‐CAs that originate …
alleviate climate change. Here, we report the characterisation of three α‐CAs that originate …
[HTML][HTML] Novel dynamic residue network analysis approaches to study allosteric modulation: SARS-CoV-2 Mpro and its evolutionary mutations as a case study
The rational search for allosteric modulators and the allosteric mechanisms of these
modulators in the presence of mutations is a relatively unexplored field. Here, we …
modulators in the presence of mutations is a relatively unexplored field. Here, we …
Chitosan flakes-mediated diatom harvesting from natural water sources
Diatom is a unicellular photosynthetic microalga that is found in diverse environments.
These are decorated with siliceous cell walls called frustules. Diatoms have long been …
These are decorated with siliceous cell walls called frustules. Diatoms have long been …
Structural characterization of carbonic anhydrase VIII and effects of missense single nucleotide variations to protein structure and function
Human carbonic anhydrase 8 (CA-VIII) is an acatalytic isoform of the α-CA family. Though
the protein cannot hydrate CO2, CA-VIII is essential for calcium (Ca2+) homeostasis within …
the protein cannot hydrate CO2, CA-VIII is essential for calcium (Ca2+) homeostasis within …
Understanding the pyrimethamine drug resistance mechanism via combined molecular dynamics and dynamic residue network analysis
A Amusengeri, RB Tata, Ö Tastan Bishop - Molecules, 2020 - mdpi.com
In this era of precision medicine, insights into the resistance mechanism of drugs are integral
for the development of potent therapeutics. Here, we sought to understand the contribution …
for the development of potent therapeutics. Here, we sought to understand the contribution …