Faez Iqbal Khan

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Verified

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• Doctor of Philosophy
• Assistant Professor at Xi’an Jiaotong-Liverpool University

Mycobacterium tuberculosis remains a serious global health challenge, responsible for millions of tuberculosis cases annually. The enzyme embB is critical in the biosynthesis of arabinogalactan, a key component of the mycobacterial cell envelope, and is linked to resistance against the antituberculosis drug ethambutol. This study explored the inhib...

Colorectal cancer (CRC) is a common cancer with high mortality rates. Despite progress in treatment, it remains an incurable disease for many patients. In CRC, the tumor microenvironment (TME) plays critical roles in tumor growth, progression, patients’ prognosis, and response to treatments. Understanding TME complexities is important for developin...

The SARS-CoV-2 main protease (Mpro, also known as 3CLpro) is a key target for antiviral therapy due to its critical role in viral replication and maturation. This study investigated the inhibitory effects of Bofutrelvir, Nirmatrelvir, and Selinexor on 3CLpro through molecular docking, molecular dynamics (MD) simulations, and free energy calculation...

Metabolite homeostasis is an important component of cellular homeostasis, wherein metabolites play a key role in maintaining the proteostasis of a cell. Alterations in metabolite levels are increasingly observed in several pathological conditions such as protein aggregation disorders including Alzheimer’s and Parkinson’s disease. In this context, m...

Chronic hepatitis B virus (HBV) remains to be the most common risk factor of hepatocellular carcinoma (HCC). While previous work has primarily focussed on understanding the direct and indirect mechanisms of Hepatitis B virus X protein (HBx)-mediated hepatocarcinogenesis, from genetic and epigenetic perspectives, its influence on RNA modification me...

Poly(glycerol monomethacrylate)-block-poly(2-hydroxypropyl methacrylate) (PGMA-PHPMA) with worm-like morphology is a typical example of reversible addition–fragmentation chain transfer (RAFT) dispersion polymerized thermo-responsive copolymer via polymerization-induced self-assembly (PISA) in aqueous solution. Chain transfer agents (CTAs) are the k...

Human programmed cell death protein 1 (PD-1) is a checkpoint protein involved in the regulation of immune response. Antibodies are widely used as inhibitors that block the immune checkpoint, preventing strong immune responses. Pembrolizumab is an FDA-approved IgG4 antibody with PD-1 inhibitory ability for the treatment of melanoma. In this study, w...

1-Cys peroxiredoxin6 (Prdx6) is unique and inducible bifunctional enzyme in the mammalian lungs and plays a role in the progression and inhibition of cancerous cells at different stages. The enzyme possesses two distinct active sites for phospholipase A2 and peroxidase activity. The conserved residues surrounding the peroxidase active site, also ca...

About 1% of the general population suffers from epilepsy, which may leave them severely handicapped. Antiepileptic medications have a major role in the treatment of seizures in people with epilepsy (AEDs). Some of the most common drugs used to treat epilepsy have included phenobarbital, carbamazepine, valproic acid, and phenytoin. There are many AE...

We aim to screen out the active components that may have therapeutic effect on coronavirus disease 2019 (COVID-19) from the severe and critical cases' prescriptions in the "Coronavirus Disease 2019 Diagnosis and Treatment Plan (Trial Ninth Edition)" issued by the National Health Commission of the People's Republic of China and explain its mechanism...

Coronavirus disease 2019 (COVID-19) pandemic has killed huge populations throughout the world and acts as a high-risk factor for elderly and young immune-suppressed patients. There is a critical need to build up secure, reliable, and efficient drugs against to the infection of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus. Bioa...

Background: Biliverdin (BV) containing far-red light photoactivatable near-infrared fluorescent protein (NIR-FP) named PAiRFP1 has been developed by directed molecular evolution from one bathy bacteriophytochrome of Agrobacterium tumefaciens C58 called Agp2 or AtBphP2. Usually, the fluorescence intensity of the NIR emission spectra of PAiRFP1 tend...

Owing to the ability of catalase to function under oxidative stress vis-à-vis its industrial importance, the structure-function integrity of the enzyme is of prime concern. In the present study, polyols (glycerol, sorbitol, sucrose, xylitol), were evaluated for their ability to modulate structure, activity and aggregation of catalase using in vitro...

Various spectroscopic techniques involving fluorescence spectroscopy, circular dichroism (CD), and computational approaches were used to elucidate the molecular aspects of interaction between the antiepileptic drug topiramate and the multifunctional transport protein bovine serum albumin (BSA) under physiological conditions. Topiramate quenched BSA...

The remarkable rise of the current COVID-19 pandemic to every part of the globe has raised key concerns for the current public healthcare system. The spike (S) protein of SARS-CoV-2 shows an important part in the cell membrane fusion and receptor recognition. It is a key target for vaccine production. Several researchers studied the nature of this...

Various metabolites identified with therapeutic mushrooms have been found from different sources and are known to have antibacterial, antiviral, and anticancer properties. Over thousands soil growth-based mushroom metabolites have been discovered, and utilized worldwide to combat malignancy. In this study, psilocybin-mushroom that contains the psyc...

Background Sphingosine kinase 1 (SPhK1) is a crucial signaling enzyme involved in cell proliferation, cellular survival, stimulation of angiogenesis, and apoptosis prevention. Recently, we have reported the unfolding kinetics of SPhK1 using molecular dynamics (MD) simulation, circular dichroism and fluorescence spectroscopy. We found that SPhK1 sho...

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a colossal loss to human health and lives and has deeply impacted socio-economic growth. Remarkable efforts have been made by the scientific community in containing the virus by successful development of vaccines and diagnostic kits. Initiatives towards drug repurposing and...

Development of new drugs is a time-taking and expensive process. Comprehensive efforts are being made globally toward the search of therapeutics against SARS-CoV-2. Several drugs such as remdesivir, favipiravir, ritonavir, and lopinavir have been included in the treatment regimen and shown effective results in several cases. Among the existing broa...

A photoactivatable near-infrared fluorescent protein (NIR-FP) PAiRFP1 has been developed by introducing 15 amino acid substitutions in its nonfluorescent template Agp2. In our previous communication, we investigated the role of three amino acids distal from BV molecule. The impact of the twelve amino acids in GAF domain, especially five residues ne...

N-formyl pyrazoline derivatives (3a-3l) were designed and synthesized via Michael addition reaction through cyclization of chalcones with hydrazine hydrate in presence of formic acid. The structural elucidation of N-formyl pyrazoline derivatives was carried out by various spectroscopic techniques such as ¹H, ¹³C NMR, FT-IR, UV-visible spectroscopy,...

Two photoactivatable near infrared fluorescent proteins (NIR FPs) named "PAiRFP1" and "PAiRFP2" are formed by directed molecular evolution from Agp2, a bathy bacteriophytochrome of Agrobacterium tumefaciens C58. There are 15 and 24 amino acid substitutions in the structure of PAiRFP1 and PAiRFP2, respectively. A comprehensive molecular exploration...

Sphingosine kinase 1 (SphK1) plays a significant role in various cellular processes including, cell proliferation, apoptosis, and angiogenesis. SphK1 is considered as an attractive target for drug development owing to its connection with several diseases, including cancer. In the current work, the urea-induced unfolding of SphK1 was performed at pH...

A new class of benzothiazole-appended quinoline derivatives (6–8) was synthesized via one-pot TPGS micellar-mediated acid-catalyzed nucleophilic addition, followed by aerobic oxidative cyclization of 3-formylquinoline-2-one (2), 3-formylquinoline-2-thione (3), and 2-azidoquinoline-3-carbaldehyde (4) individually with 2-amino thiophenol (5). The str...

Peroxiredoxin 6 (Prdx6) is a unique enzyme among mammalian peroxiredoxins as it lacks resolving cysteine. It is found to be involved in number of different diseases including tumours and its expression level is highest in lungs as compared to other organs. It has been found that Prdx6 plays a significant role different metabolic diseases, ocular da...

MurE ligase is a vital enzyme in the peptidoglycan pathway. During biosynthesis of the peptidoglycan precursor, the MurE ligase adds meso-diaminpimelate to peptidoglycans. This enzyme is crucial for the viability of bacterial cells and their absence in higher eukaryotes make them a striking target for development of antimicrobials drugs. Previous e...

Phospholipase B (EC 3.1.1.5) are a distinctive group of enzymes that catalyzes the hydrolysis of fatty acids esterified at the sn-1 and sn-2 positions forming free fatty acids and lysophospholipids. The structural information and catalytic mechanism of phospholipase B are still not clear. Herein, we reported a putative phospholipase B (TmPLB1) from...

Sphingosine kinase 1 (SphK1) is a promising therapeutic target against several diseases including mammary cancer. The aim of present work is to identify a potent lead compound against breast cancer using ligand-based virtual screening, molecular docking, MD simulations, and the MMPBSA calculations. The LBVS in molecular and virtual libraries yielde...

Bacteriophytochrome photoreceptors (BphPs) containing biliverdin (BV) have great potential for the development of genetically engineered near-infrared fluorescent proteins (NIR FPs). We investigated a photoactivatable fluorescent protein PAiRFP1, was engineered through directed molecular evolution. The coexistence of both red light absorbing (Pr) a...

Unique characteristics displayed by phytoconstituent conjugated nanoparticles and their crucial interactions with proteins serve to develop nanoparticle-bio-interface platform. Gold nanoparticles of 16 nm in size were generated using aqueous extracts of pine bark and further conjugated to human serum albumin. The gold nanoparticles-protein complex...

Lack of sleep causes many sleep disorders such as nocturnal frontal lobe epilepsy, narcolepsy, bruxism, sleep apnea, insomnia, periodic limb movement disorder and rapid eye movement behavioral disorder. Out of all, bruxism is common behavior, which is found in 8 to 31 % of the population. Bruxism is a sleep disorder in which individuals involuntari...

Bruxism is a sleep syndrome, in which individual involuntarily grinding and clenching the teeth. If sleep does not complete properly, then it generates many disorders such as bruxism, insomnia, sleep apnea, narcolepsy, rapid eye movement behavioral disorder, and nocturnal frontal lobe epilepsy. The aim of this research is to draw the results in the...

Recent studies revealed the role of lipase in the pathogenicity of Malassezia restricta in dandruff and seborrheic dermatitis (D/SD). The lipase from M. restricta (Mrlip1) is considered a potential target for dandruff therapy. In this work, we performed structure-based virtual screening in Zinc database to find the natural bioactive inhibitors of M...

Integrin linked kinase (ILK) is a Ser/Thr kinase which regulates various integrin mediated signaling pathways, and is involved in cell adhesion, migration and differentiation. Alteration in the ILK is responsible for abnormal functioning of the cell system, which may lead to the cancer progression and metastasis. On the other hand, caffeic acid (CA...

The emergence of multi-drug resistance in pathogenic bacteria in clinical settings as well as food-borne infections has become a serious health concern. The problem of drug resistance necessitates the need for alternative novel therapeutic strategies to combat this menace. One such approach is targeting the quorum-sensing (QS) controlled virulence...

Integrin-linked kinase (ILK) is a member of Ser/Thr kinase which interacts to the cytoplasmic domain of -integrins, and thereby induces apoptosis. ILK is considered as potential drug target because it’s direct involvement in the tumor progression. Here, we have performed molecular docking followed by 100 ns MD simulation to understand the mechanis...

The lid and flap domains control the catalytic activity of lipase through the opening and closing motion.However, this gating mechanism of diacylglycerol (DAG) lipase is poorly understood due to the lack of 3D structures in open conformations. In this study, the opening and closing states of Mrlip1 DAG lipase are revealed by the homology modelling...

Calcium/calmodulin-dependent protein kinase IV (CAMKIV) is associated with many diseases including cancer and neurodegenerative disorders, and thus being considered as a potential drug target. Here, we have employed the knowledge of three-dimensional structure of CAMKIV to identify new inhibitors for possible therapeutic intervention. We have emplo...

Integrin-linked kinase (ILK) is a ubiquitously expressed Ser/Thr kinase which plays significant role in the cell-matrix interactions and growth factor signalling. In this study, guanidinium chloride (GdmCl)-induced unfolding of kinase domain of ILK (ILK193-446) was carried out at pH 7.5 and 25 °C. Eventually, denaturation curves of mean residue ell...

Arsenic is an established toxin to both renal and neuronal system. It induces oxidative stress through free radical formation within the renal system. Clinical effects of arsenic toxicity depend on chronicity. Acute renal damages are very common pathophysiological disturbances that are caused by arsenic. The present study is conducted to evaluate t...

Microtubule affinity-regulating kinase 4 (MARK4) has recently been identified as a potential drug target for several complex diseases including cancer, diabetes and neurodegenerative disorders. Inhibition of MARK4 activity is an appealing therapeutic option to treat such diseases. Here, we have performed structure-based virtual high-throughput scre...

Mammalian cell entry protein (Mce4A) is a member of MCE-family, and is being considered as a potential drug target of Mycobacterium tuberculosis infection because it is required for invasion and latent survival of pathogen by utilizing host's cholesterol. In the present study, we performed molecular docking followed by 100 ns MD simulation studies...

Integrin-linked kinase (ILK), a ubiquitously expressed intracellular Ser/Thr protein kinase, plays a major role in the oncogenesis and tumour progression. The conformational stability and unfolding of kinase domain of ILK (ILK193-446) was examined in the presence of increasing concentrations of urea. The stability parameters of the urea-induced den...

Microtubule affinity regulating kinase 4 (MARK4) is a member of AMP-activated protein kinase, found to be involved in apoptosis, inflammation and many other regulatory pathways. Since, its aberrant expression is directly associated with the cell cycle and thus cancer. Therefore, MARK4 is being considered as a potential drug target for cancer therap...

MAS1 from marine Streptomyces sp. strain W007 belongs to the bacterial lipase I.7 subfamily and is characterized as a thermostable and nonregiospecific lipase. To shed light on the catalytic mechanism of MAS1, we determined its crystal structure with closed conformation in two crystal forms at 2.3 Å resolution. MAS1 adopts the canonical α/β hydrola...

Leprosy is an infectious disease caused by non-cultivable bacteria Mycobacterium leprae. Ridley and Jopling classified the disease into five polar forms, Tuberculoid (TT) and Lepromatous (LL), in between two forms of the disease Borderline tuberculoid (BT), Borderline (BB) and Borderline lepromatous (BL) are laid. The tuberculoid type (BT/TT) lepro...

Disruptions in the regulation of mitochondrial dynamics and the occurrence of proteins misfolding lead to neuronal death, resulting in Age-related Dementia and Neurodegenerative diseases as well as Frailty. Functional, neurophysiologic and biochemical alterations within the mitochondrial populations can reveal deficits in brain energy metabolism re...

In the present study, the immobilized SMG1‐F278N lipase was employed for the esterification of 1,3‐propylene glycol with oleic acid. This was the first report of using mono‐ and diacylglycerol lipase for the production of propylene glycol monoesters (PGME). It was found that immobilized SMG1‐F278N preferred 1,3‐propylene glycol than 1,2‐propylene g...

Chitin is a long unbranched polysaccharide, made up of ?-1,4-linked N-acetylglucosamine which forms crystalline fiber-like structure. It is present in the fungal cell walls, insect and crustacean cuticles, nematode eggshells, and protozoa cyst. We provide a critical appraisal on the chemical modifications of chitin and its derivatives in the contex...

Mycobacterium tuberculosis is responsible for severe mortality and morbidity worldwide but, under-developed and developing countries are more prone to infection. In search of effective and wide-spectrum antitubercular agents, interdisciplinary approaches are being explored. Of the several approaches used, computer based quantitative structure activ...

Lipases play an important role in physiological metabolism and diseases, and also have multiple industrial applications. Rational modification of lipase specificity may increase the commercial utility of this group of enzymes, but is hindered by insufficient mechanistic understanding. Here, we report the 2.0 Å resolution crystal structure of a mono...

Lipases are important industrial enzymes. Most of the lipases operate at lipid–water interfaces enabled by a mobile lid domain located over the active site. Lid protects the active site and hence responsible for catalytic activity. In pure aqueous media, the lid is predominantly closed, whereas in the presence of a hydrophobic layer, it is partiall...

Diacylglycerol (DAG)-enriched oil has drawn considerable attention for the prevention of obesity and other lifestyle-related diseases. In this study, a mutant lipase of SMG1 (SMG1-F278D) from Malassezia globosa was studied for the production of DAG. The SMG1-F278D exhibited 4-fold increased esterification activity as well as superior fatty acid (FA...

The mitochondrial carrier family (solute carrier family 25) is a super family of nuclearencoded transporters localized on the inner mitochondrial membranes. In human, the mitochondrial carrier family has 53 members, all with a ternary structure of six transmembrane α-helices. The structure of mitochondrial carrier family has three repeats of conser...

The mechanism of lipase binding to the lipid-water interface is crucial for substrate specificity and kinetic properties. In this study, the chain-length specificity, regiospecificity and substrate specificity of Phospholipase A1 (PLA1) and its parent enzyme Thermomyces lanuginosus lipase (TLL) have been investigated using a classical emulsion syst...

The fungal chitinase I obtained from Thermomyces lanuginosus SSBP, a thermophilic deuteromycete, has an optimum growth temperature and pH of 323.15 K and 6.5, respectively. This enzyme plays an important task in the defence mechanism of organisms against chitin-containing parasites by hydrolysing β-1, 4-linkages in chitin. It acts as both anti-fung...

In this study, the natural deep eutectic solvents (NADESs) based on trehalose and choline chloride have been prepared to enhance the protein thermostability. The results of fourier transform infrared spectroscopy and ¹H nuclear magnetic resonance spectroscopy suggested that there were intensive hydrogen-bonding interactions between trehalose and ch...

Helicobacter pylori is a Gram-negative bacteria that is responsible for gastritis in human. Its spiral flagellated body helps in locomotion and colonization in the host environment. It is capable of living in the highly acidic environment of the stomach with the help of acid adaptive genes. The genome of H. pylori 26695 strain contains 1,555 coding...

Helicobacter pylori is a Gram-negative bacteria that is responsible for gastritis in human beings. Its spiral shape flagellated body helps in locomotion and colonisation in the host environment. It is capable of living in the highly acidic environment of the stomach with the help of acid adaptive genes. The genome of H. pylori 26695 strain contains...

The electronic, vibrational and superconducting properties of scandium hydrides (ScH2 and ScH3) under pressure were studied using first-principles calculations. The results indicate that ScH2 and ScH3 are dynamically stable in the pressure ranges of 0-85 GPa and 46-80 GPa, respectively. The superconducting properties of ScH2 and ScH3 were investiga...

The electronic, vibrational and superconducting properties of scandium hydrides (ScH2 and ScH3) under pressure were studied using first-principles calculations. The results indicate that ScH2 and ScH3 are dynamically stable in the pressure ranges of 0–85 GPa and 46–80 GPa, respectively. The superconducting properties of ScH2 and ScH3 were investiga...

Substrate specificity is a crucial parameter while characterizing an enzyme, which is directly related to the potential of its application. The commercial Lecitase Ultra has been widely used in the oil degumming process to specifically hydrolyze the phospholipids present in the crude oil, but its specificity for various phospholipids still remains...

Previous experimental studies on thermostable lipase from Shewanella putrefaciens suggested the maximum activity at higher temperatures, but with little information on its conformational profile. In this study, the three-dimensional structure of lipase was predicted and a 60 ns molecular dynamics (MD) simulation was carried out at temperatures rang...

T1 lipase is a potential biocatalyst for industrial application since it is highly thermostable and displays optimal activity at 60–75°C. Structural analysis of T1 lipase shows that its lid region undergoes a spatial displacement along with a distinct secondary structure reorganization upon activation. To study structure/function of this atypical l...

Enzymatic activity is important characteristic of enzymes for industrial application, which can be improved by protein engineering. PLA 1 is a biocatalyst applied in phospholipid modification for its phospholipase activity and had obtained board attention for its application in oil degumming. Bioinformatics analysis suggested that three charged res...

pH and pKa’s are important parameters in enzyme technology, because they determine the protonated states of titratable groups and thus influence the structure, dynamics, and functions of proteins. Specifically, experimental studies of Thermomyces lanuginosus SSBP revealed the presence of putative family 18 chitinases are triggered by low pHs. In th...

UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) is an initial step enzyme, involved in the synthesis of major structural elements (Murein) of bacterial cell wall. MurA shows a similar structural pattern as compared to 5-enolpyruvylshikimate-3-phosphate (EPSP) synthase consisting of two domains encasing catalytic cleft between them. Since c...

Chitinases are ubiquitous class of extracellular enzymes, which have gained attention in the past few years due to their wide biotechnological applications. The effectiveness of conventional insecticides is increasingly compromised by the occurrence of resistance; thus, chitinase offers a potential alternative to the use of chemical fungicides. The...

Methicillin-Resistant Staphylococcus aureus (MRSA) refers to a class of bacteria that has developed resistance to the conventional antibiotics making it extremely difficult to combat. In the last few decades it has become a leading cause of nosocomial infections. Scientists and researchers agree that MRSA possesses a worldwide threat to public heal...

The aim of this study was to clone, express and characterize a β-xylosidase (Tlxyn1) from the thermophilic fungus Thermomyces lanuginosus SSBP in Pichia pastoris GS115 as well as analyse optimal activity and stability using computational and experimental methods. The enzyme was constitutively expressed using the GAP promoter and secreted into the m...

The improvement on insulin therapy since it was first administered in early of 20th century is still hunting for better option to cure the metabolic disease the diabetes. Remarkable progress made to date in regard to discovery of peptide hormones like recombinant insulin, insulin analogues, oral insulin and inhaler insulin. But insulin therapy to t...

Ras-related protein (Rab-5a) is primarily involved in the regulation of early endosome fusion during endocytosis and takes part in the budding process. During GTP hydrolysis, Rab5a spotted in the cytoplasmic side of early endosomes in association with the GTP. Previous study suggested that substitution of alanine with proline at position 30 of Rab5...

Mutant xylanases, G41 and G53, were generated by random mutagenesis of Thermomyces lanuginosus xylanase DSM 5826 (xynA) in a previous study. Incubation at 90min showed that G41 had 75% activity at 80°C and G53 had 93% activity at pH 10. In order to create xylanase variants possessing both thermal and alkaline stability in a single enzyme, G41 and G...

The conformational state of biliproteins can be determined by optical properties of the covalently linked chromophores. Recently determined crystal structure of truncated form of α-subunit of cyanobacterial phycoerythrin (αC-PE) from Phormidium tenue provides a new insight into the structure-function relationship of αC-PE. To compare their stabilit...

Mucopolysaccharidosis or Sly syndrome, caused by deficiency of the β-glucuronidase enzyme show wide clinical variability, with severe mental retardation, severe somatic involvement, death at an early age), skeletal abnormalities, mild delay in neuropsychomotor development, mild organomegaly, onset at adolescence, very mild somatic involvement. A fo...