Asaad Khalid Mohamedali
@jazanu.edu.sa
Jazan University
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
Amar Ajmal, Hind A Alkhatabi, Roaa M. Alreemi, Mubarak A. Alamri, Asaad Khalid, Ashraf N. Abdalla, Bader S. Alotaibi, and Abdul Wadood
Springer Science and Business Media LLC
AbstractLung cancer is a disease with a high mortality rate and it is the number one cause of cancer death globally. Approximately 12–14% of non-small cell lung cancers are caused by mutations in KRASG12C. The KRASG12C is one of the most prevalent mutants in lung cancer patients. KRAS was first considered undruggable. The sotorasib and adagrasib are the recently approved drugs that selectively target KRASG12C, and offer new treatment approaches to enhance patient outcomes however drug resistance frequently arises. Drug development is a challenging, expensive, and time-consuming process. Recently, machine-learning-based virtual screening are used for the development of new drugs. In this study, we performed machine-learning-based virtual screening followed by molecular docking, all atoms molecular dynamics simulation, and binding energy calculations for the identifications of new inhibitors against the KRASG12C mutant. In this study, four machine learning models including, random forest, k-nearest neighbors, Gaussian naïve Bayes, and support vector machine were used. By using an external dataset and 5-fold cross-validation, the developed models were validated. Among all the models the performance of the random forest (RF) model was best on the train/test dataset and external dataset. The random forest model was further used for the virtual screening of the ZINC15 database, in-house database, Pakistani phytochemicals, and South African Natural Products database. A total of 100 ns MD simulation was performed for the four best docking score complexes as well as the standard compound in complex with KRASG12C. Furthermore, the top four hits revealed greater stability and greater binding affinities for KRASG12C compared to the standard drug. These new hits have the potential to inhibit KRASG12C and may help to prevent KRAS-associated lung cancer. All the datasets used in this study can be freely available at (https://github.com/Amar-Ajmal/Datasets-for-KRAS).
Aya Khouchlaa, Sara Khouri, Ahmed Hajib, Ikrame Zeouk, Smail Amalich, Soukaina Msairi, Naoual El Menyiy, Chaimae Rais, Manal Lahyaoui, Asaad Khalid,et al.
Elsevier BV
Amna Sarwar, Jin Wang, Nadia Riaz, Muhammad Saqib Khan, Bibi Saima Zeb, Imtiaz Ali Khan, Muhammad Akmal, Asaad Khalid, Ajmal Khan, Ahmed Al-Harrasi,et al.
Elsevier BV
Abdelhakim Bouyahya, Saad Bakrim, Sara Aboulaghras, Kawtar El Kadri, Tarik Aanniz, Asaad Khalid, Ashraf N. Abdalla, Ahmed A. Abdallah, Chrismawan Ardianto, Long Chiau Ming,et al.
Biomedicine and Pharmacotherapy Elsevier BV
Muhammad Ismail, Rashid Ahmad, Sobia Ahsan Halim, Adnan Ali Khan, Saeed Ullah, Abdul Latif, Manzoor Ahmad, Ajmal Khan, Fethi Ahmet Ozdemir, Asaad Khalid,et al.
Royal Society of Chemistry (RSC)
Hydrazone-based polyhydroquinoline derivatives are synthesized and characterized through modern spectroscopic techniques, compounds showed high potency and inhibitory activity. Molecular docking and DFT analyses were performed to predict structure activity relationship, electronic properties etc.
Tarik Aanniz, Abdelhakim Bouyahya, Abdelaali Balahbib, Kawtar El Kadri, Asaad Khalid, Hafiz A. Makeen, Hassan A. Alhazmi, Nasreddine El Omari, Younes Zaid, Rebecca Shin-Yee Wong,et al.
Elsevier BV
Syeda Noor Ul Ain, Muhammad Saqib Khan, Nadia Riaz, Ajmal Khan, Amna Sarwar, Asaad Khalid, Afnan Jan, Qaisar Mahmood, and Ahmed Al-Harrasi
American Chemical Society (ACS)
This study assessed the efficacy of adsorption for eliminating the agricultural pesticide cypermethrin (CP) from wastewater using various adsorbents: silica, malachite, and magnetite. Magnetic nanocomposites (NCs) (with varying amounts of Fe3O4 0.1, 0.25, 0.5, 1.0, and 1.5 wt/wt %) were synthesized, including Fe3O4 nanoparticles (NPs), bicomposites, and tricomposites, calcined at 300 and 500 °C, and then tested for CP removal. The study was conducted in two phases, with the objective of initially assessing how effectively each individual NP performed and then evaluating how effectively the NCs performed when used for the adsorption of CP. Notably, the Fe3O4–malachite combination exhibited superior CP removal, with the 0.25-Fe–M NC achieving the highest adsorption at 635.4 mg/g. This success was attributed to the large surface area, magnetic properties of Fe3O4, and adsorption capabilities of malachite. The Brunauer–Emmett–Teller (BET) isotherm analysis indicated that the NCs had potential applications in adsorption and separation processes. The scanning electron microscopy and transmission electron microscopy revealed the spherical, irregular shaped morphology of the synthesized NPs and NCs. However, the X-ray diffraction (XRD) pattern of surface functionalized materials such as surface functionalized malachite [Cu2CO3(OH)2] with Fe3O4 and SiO2 may be complicated by the specific functionalization method used and the relative amounts and crystallographic orientations of each component. Therefore, careful interpretation and analysis of the XRD pattern, along with other techniques, are necessary for accurate identification and characterization of the functionalized material. The originality of this study lies in its comprehensive investigation of several adsorbents and NCs for CP removal at neutral pH. The innovation stems from the synergistic action of Fe3O4 and malachite, which results in improved CP removal due to their combined surface properties and magnetic characteristics. The application of magnetic NCs in adsorption and separation, as validated by BET isotherm analysis, highlights the potential breakthrough in addressing pesticide contamination.
Azmat Ali Khan, Abbas Khan, Sumayya Khan, Nasrullah Shah, Ajmal Khan, Faheem Nawaz, Asaad Khalid, Afnan Jan, and Ahmed Al-Harrasi
Royal Society of Chemistry (RSC)
Recently, there has been significant interest in photocatalytic reactions involving graphitic carbon nitride (g-C3N4) due to its sp2-hybridized carbon and nitrogen content and it is an ideal candidate for blending with other materials to enhance performance.
Nadia Riaz, Muhammad Saqib Khan, Sami Ullah, Abulhassan Ali, Mohamad Azmi Bustam, Asaad Khalid, Tensangmu Lama Tamang, Ajmal Khan, and Ahmed Al-Harrasi
Elsevier BV
Raham Sher Khan, Aneela Iqbal, Anam Bibi, Irum Khalil, Zia Ul Islam, Farooq Jan, Asaad Khalid, Ashraf N. Abdalla, and Abdul Wadood
Springer Science and Business Media LLC
Muhammad Ibrahim, Sobia Ahsan Halim, Abdul Latif, Manzoor Ahmad, Sajid Ali, Samee Ullah, Asaad Khalid, Ashraf N. Abdalla, Ajmal Khan, Ahmed Al-Harrasi,et al.
Elsevier BV
Syam Mohan, Mohammed Ageeli Hakami, H. Dailah, Asaad Khalid, A. Najmi, Khalid Zoghebi and Maryam A Halawi
Aneesa Zia, Ayesha Shahzad, Nadia Riaz, Sara Khan, Umar Farooq, Syed Majid Bukhari, Rizwana Sarwar, Asaad Khalid, Hamdy Kashtoh, Ajmal Khan,et al.
Walter de Gruyter GmbH
Abstract Omeprazole, a proton pump inhibitor, is used for gastric and duodenal ulcers, gastroesophageal reflux disease, Helicobacter pylori infection, etc. Current research is based on the loading of omeprazole on surface silver nanoparticles by chemical method. The appearance of an absorption peak at 421 nm confirmed the synthesis of nanoparticles. The FT-IR further confirmed the conjugation of functional groups present in omeprazole moiety with silver. The size and morphology were elucidated by transmission electron microscopy and X-ray diffraction which revealed a spherical shape with an average particle size of 16–20 nm. To know enhancement in their efficacy, the omeprazole-loaded nanoparticles were evaluated against antibacterial, urease inhibition, and antioxidant activities. Nanoparticles showed significant antibacterial potential against Staphylococcus aureus and Escherichia coli with 12 ± 0.41 and 13.6 ± 1.02 mm zones of inhibition, respectively. Almost 2.43 times enhanced urease inhibitory activity was found for nanoparticles (IC50 = 2.17 ± 0.10 µg·mL−1) as compared to omeprazole (IC50 = 5.28 ± 0.14 µg·mL−1). The radical scavenging activity of nanoparticles also increased significantly. The synthesized nanoparticles were docked in the active site of urease to investigate their binding mode. Due to excellent urease and bacterial inhibition, these nanoparticles can be used for ulcers.
Waseem Ul Islam, Abad Khan, Faizullah Khan, Saeed Ullah, Muhammad Waqas, Hammad Khan, Momin Khan, Shaikh Mizanoor Rahman, Shaukat Ali, Abdul Mateen,et al.
Informa UK Limited
The increasing global incidence of non-insulin-dependent diabetes mellitus (NIDDM) necessitates innovative therapeutic solutions. This study focuses on the design, synthesis and biological evaluation of Schiff base derivatives from 2-bromo-2-(2-chlorophenyl) acetic acid, particularly hydrazone compounds 4a and 4b. Both in-vitro and in-vivo assays demonstrate these derivatives' strong antidiabetic and anti-hyperlipidemic properties. In a 15-d experiment, we administered 4a and 4b at doses of 2.5 and 5 mg/kg body weight, which effectively improved symptoms of alloxan-induced diabetes in mice. These symptoms included weight loss, increased water consumption and high blood glucose levels. The compounds also normalized abnormal levels of total cholesterol (TC), triacylglycerol (TG) and low-density lipoprotein cholesterol (LDL-C), while raising the levels of high-density lipoprotein cholesterol (HDLC). Computational analysis showed that these compounds effectively inhibited the α-glucosidase enzyme by interacting with key catalytic residues, specifically Asp214 and Asp349. These computational results were confirmed through in-vitro tests, where 4a and 4b showed strong α-glucosidase inhibitory activity, with IC50 values of 0.70 ± 0.11 and 10.29 ± 0.30 µM, respectively. These compounds were more effective than the standard drug, acarbose, which had an IC50 value of 873.34 ± 1.67 µM. Mechanistic studies further indicated competitive inhibition, reinforcing the therapeutic potential of 4a and 4b for NIDDM treatment.Communicated by Ramaswamy H. Sarma.
Talal Ahmed Awad, Fatima Alfatih, Muhammad Shafiq, Mohnad Abdalla, Samia T. Al-Shouli, Amani Bashir, Maaweya E. Awadalla, Hassan A. Alhazmi, Mohammed Albratty, Hafiz A. Makeen,et al.
Informa UK Limited
Diabetes mellitus (DM) remains one of the pivotal diseases that have drawn the attention of researchers recently and during the last few decades. Due to its devastating symptoms, attempts to develop new drugs with mild side effects have resulted in a number of drugs that are functioning through various mechanisms. Among these, Glycogen phosphorylase (GP) inhibitors emerged as a new strategy for combating DM. GP is an enzyme that regulates blood glucose levels; it catalyses the breakdown of glycogen to glucose-1-phosphate in the liver and tissues with high and fluctuating energy demands. In the present research, we evaluate the possibility of type 2 diabetes therapy with the help of chalcones which are known to have antidiabetic activities. For this purpose, 29 chalcones were modelled, synthesised and investigated for their inhibitory activity against GP using in-vitro methods. Compounds 1, 2, and 3 were found to be the most potent compounds with IC50 values 26.6, 57.1 and 75.6 µM respectively. The observed results were further validated using in-silico methods. Molecular docking simulation revealed interaction patterns that explain the structure-activity relationships of the compounds with GP. Molecular dynamic (MD) simulation demonstrated a stable complex formation between compound 1 and GP through lower value and uniformity in root mean square deviation (RMSD) of the complex and root mean square fluctuation (RMSF) of the protein Cα.
Sara Aboulaghras, Asaad Khalid, Hafiz A. Makeen, Hassan A. Alhazmi, Mohammed Albratty, Syam Mohan, Bey Hing Goh, Chien Ing Yeo, Yee Seng Tan, and Abdelhakim Bouyahya
IMR Press
Breast cancer (BC) is the second most common malignancy in the world. Numerous studies have demonstrated the association between human leukocyte antigen (HLA) and cancer. The occurrence and development of BC are closely linked to genetic factors. Human leukocyte antigens G and E (HLA-G and HLA-E) are non-classical major histocompatibility complex (MHC) class I molecules. These molecules play an important role in immune surveillance by inhibiting the cytotoxic and natural killer T cells responsible for immune escape. The expression of HLA-G and HLA-E has been associated with several diseases, including tumors. The HLA system plays a key role in the escape of tumor cells from immune surveillance. This review aims to determine the correlation between BC susceptibility and HLA markers specific HLA alleles such as HLA-B07, HLA-DRB111, HLA-DRB113, and HLA-DRB115 are associated with an increased risk of developing BC. Furthermore, HLA-G mutations have been attributed to an elevated likelihood of metastasis in BC patients. Understanding the complex associations between the HLA system and BC development is critical for developing novel cancer prevention, detection, and treatment strategies. This review emphasizes the importance of analyzing HLA polymorphisms in the management of BC patients, as well as the urgent need for further research in this area.
Vishakha Sharma, Ankush Kumar, Ravi Rawat, Monica Gulati, Tapan Behl, Asaad Khalid, Asim Najmi, Khalid Zoghebi, Maryam A Halawi, and Syam Mohan
Informa UK Limited
Kirsten rat sarcoma (KRAS) stands out as the most prevalent mutated oncogene, playing a crucial role in the initiation and progression of various cancer types, including colorectal, lung and pancreatic cancer. The oncogenic modifications of KRAS are intricately linked to tumor development and are identified in 22% of cancer patients. This has spurred the necessity to explore inhibition mechanisms, with the aim of investigating and repurposing existing drugs for diagnosing cancers dependent on KRAS G12C In this investigation, 26 nucleoside-based drugs were collected from literature to assess their effectiveness against KRAS G12C. The study incorporates in-silico molecular simulations and molecular docking examinations of these nucleoside-derived drugs with the KRAS G12C protein using Protein Data Bank (PDB) ID: 5V71. The docking outcomes indicated that two drugs, Azacitidine and Ribavirin, exhibited substantial binding affinities of -8.7 and -8.3 kcal/mol, respectively. These drugs demonstrated stability in binding to the active site of the protein during simulation studies. Root mean square deviation (RMSD) analyses indicated that the complexes closely adhered to an equilibrium RMSD value ranging from 0.17 to 0.2 nm. Additionally, % occupancies, bond angles and the length of hydrogen bonds were calculated. These findings suggest that Azacitidine and Ribavirin may potentially serve as candidates for repurposing in individuals with KRAS-dependent cancers.Communicated by Ramaswamy H. Sarma.
Nisar Zamin Shah, Ajmal Khan, Sobia Ahsan Halim, Satya Kumar Avula, Nazar Ul Islam, Imran Khan, Nasiara Karim, Muhammad Kifayatullah, Asaad Khalid, Hassan A. Alhazmi,et al.
Informa UK Limited
Present research was designed to synthesize and characterize the flurbiprofen derivatives and to evaluate their analgesic, anti-inflammatory and gastro-protective activities in post-operative and chronic inflammatory pain models. Flurbiprofen derivatives were produced by using three-step processes involving esterification, hydrazide production, and schiff base, each of which modified a different carboxyl group. All the newly synthesized flurbiprofen derivatives (NS5-NS8) were characterized by 1H NMR,13C NMR,19F NMR and HR-ESI-MS, and the post-operative, inflammatory pain and ulcerogenic activities were determined in well-established in-vivo animal models. To evaluate post-operative and inflammatory pain, various doses of compounds [1, 3, 10, and 30 mg/kg (bwt)] were used, while their ulcerogenic potential was assessed at doses of 100 and 150 mg/kg (bwt). The incisional damage linked pain was significantly (p < 0.001) reduced by derivatives at different doses in both the acute and repeated tests with decreased response of phologistic agent-induced inflammation. The stomach histology and biochemical features demonstrate that the synthesized derivatives have no potential to cause ulcerogenicity as compared to aspirin and flurbiprofen. Furthermore, docking shows that the hydrazide moiety of these compounds is crucial in interacting within COX-2 binding site. Therefore, the synthesized compounds exhibit strong analgesic and anti-inflammatory effects and a low risk of causing ulcers. These attributes render them potentially valuable therapeutic agents for the treatment of pathological disorders associated with inflammation and pain.Communicated by Ramaswamy H. Sarma.
Sajad Khan, Raham Sher Khan, Asaad Khalid, Maria Gul, Brekhna, Abdul Wadood, Muhammad Zahoor, and Riaz Ullah
Walter de Gruyter GmbH
Abstract The evolution of engineered nanoparticles (NPs); particularly metallic NPs have played an indispensable role in the development of nanotechnology. Among these NPs, gold nanoparticles (AuNPs) have attracted significant attention and are highly being utilized in several fields due to their exceptional properties. Gold nanoparticles were an emerging subject of intensive research due to their spherical shape, large specific surface area, and quick modification by functional groups. As the demand for AuNPs continuously increases; therefore, there is a pressing need to optimize the scientific approach to fully comprehend and exploit their potential. The effect of AuNPs on plant growth and development can either be beneficial or harmful, depending on the plant species and the concentration of NPs. Moderate concentrations of AuNPs have been found to induce primary and lateral roots, reduce oxidative stress, and elongate rosette diameter, while a higher concentration showed negative effects on plant growth and development. Gold nanoparticles also exhibit potent antibacterial, antiviral, and anticancer properties, making them most beneficial in various sectors, especially in the biomedical field. AuNPs are extensively being utilized across various sectors, but their application in the biomedical field is noteworthy, particularly in bioimaging, biosensing, targeted gene and drug delivery, theranostics, regenerative medicine, and tissue engineering. This review emphasizes the potential applications of AuNPs in diverse sectors including agriculture and biomedical, highlighting their potential impact (positive and negative) on plant growth. Furthermore, the review also aims to signify the mechanism of action of AuNPs and their efficacy against bacteria, viruses, and cancer cells.
Syam Mohan, Mohammed Ageeli Hakami, Hamad Ghaleb Dailah, Asaad Khalid, Asim Najmi, Khalid Zoghebi, Maryam A. Halawi, and Thaifallah Munahi Alotaibi
Elsevier BV
Abdelhakim Bouyahya, Saad Bakrim, Imane Chamkhi, Douae Taha, Nasreddine El Omari, Naoual El Mneyiy, Naoufal El Hachlafi, Mohamed El-Shazly, Asaad Khalid, Ashraf N. Abdalla,et al.
Elsevier BV
Syam Mohan, Mohammed Ageeli Hakami, Hamad Ghaleb Dailah, Asaad Khalid, Asim Najmi, Khalid Zoghebi, and Maryam A. Halawi
Elsevier BV
Bao Van, Ashraf N. Abdalla, Alanood S. Algarni, Asaad Khalid, Gokhan Zengin, Muhammad Zakariyyah Aumeeruddy, and Mohamad Fawzi Mahomoodally
Bentham Science Publishers Ltd.
Background: Zingiber officinale Roscoe (Ginger) belongs to the Zingiberaceae family, which is renowned for its rich nutritional and phytochemical composition, and has been validated for its anti-diabetic and anti-inflammatory properties via in vitro, in vivo, and clinical studies. Nonetheless, a comprehensive review of these pharmacological studies, especially clinical studies, together with an analysis of the mechanism of action of the bioactive compounds is still lacking. This review provided a comprehensive and updated analysis of the anti-diabetic efficacy of Z. officinale and its compounds ginger enone, gingerol, paradol, shogaol, and zingerone. Methods: The present systematic review was conducted using the PRISMA guidelines. Scopus, ScienceDirect, Google Scholar, and PubMed were the main databases used for retrieving information from inception to March 2022. Results: From the findings obtained, Z. officinale can be regarded as a therapeutic species showing significant improvement in clinical studies on glycemic parameters (Fasting blood glucose (FBG), hemoglobin A1C (HbA1c), and insulin resistance). In addition, the bioactive compounds of Z. officinale act via several mechanisms as revealed by in vitro and in vivo studies. Overall, these mechanisms were by increasing glucose-stimulated insulin secretion, sensitising insulin receptors and raising glucose uptake, translocation of GLUT4, inhibition of advanced glycation end product-induced increase of reactive oxygen species, regulation of hepatic gene expression of enzymes associated with glucose metabolism, regulation of the level of pro-inflammatory cytokines, amelioration of the pathological injuries of kidneys, protective effect on the morphology of β-cells as well as its antioxidant mechanisms, among others. Conclusion: Z. officinale and its bioactive compounds displayed promising results in in vitro and in vivo systems, nevertheless, it is highly recommended that human trials be conducted on these compounds since clinical studies are the core of medical research and considered the final stages of the drug development process.
Shriyansh Srivastava, Nandani Jayaswal, Sachin Kumar, Pramod Kumar Sharma, Tapan Behl, Asaad Khalid, Syam Mohan, Asim Najmi, Khalid Zoghebi, and Hassan A. Alhazmi
Elsevier BV
Alamgir Khan, Komal Zia, Salman Ali Khan, Asaad Khalid, Ashraf N. Abdalla, Marium Bibi, and Zaheer Ul-Haq
Informa UK Limited
Interleukin-2-inducible T-cell kinase (ITK) is a crucial intracellular signaling mediator in normal and malignant T-cells and natural killer cells. Selective inhibition of ITK might be useful for treating a variety of disorders including; autoimmune, inflammatory, and neoplastic disorders. Over the past two decades, the clinical management of ITK inhibitors has progressed dramatically. So far, specific inhibitor with no off-target effects against ITK is available. Herein, we aim to discover potential virtual hits to fasten the process of drug design and development against ITK. In this regard, the key chemical characteristics of ITK inhibitors were identified using ligand-based pharmacophore modeling. The validated pharmacophore comprises one hydrogen bond donor and three hydrogen bond acceptors and was utilized as a 3D query in virtual screening using ZINC, Covalent, and in-house databases. A total of 12 hit compounds were chosen on the basis of their critical interactions with the significant amino acids of ITK. The orbital energies such as HOMO and LUMO of the hit compounds were calculated to evaluate the inhibitor's potencies. Further, molecular dynamics simulation demonstrated the stability of ITK upon binding of selected virtual hits. Binding energy using the MMGBSA method showed the potential binding affinity of all the hits with ITK. The research identifies key chemical characteristics with geometric restrictions that lead to ITK inhibition.Communicated by Ramaswamy H. Sarma.